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_5_TR-8c635782/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-8c635782/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -199.502187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.502187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.502187 (E_RNA) where: Base-Base interactions energy: -90.406 where: short stacking energy: -90.406 Base-Backbone interact. energy: -0.086 local terms energy: -109.010105 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -214.007232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.007232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.007232 (E_RNA) where: Base-Base interactions energy: -98.792 where: short stacking energy: -97.985 Base-Backbone interact. energy: -0.005 local terms energy: -115.210123 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -213.327902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.327902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.327902 (E_RNA) where: Base-Base interactions energy: -121.349 where: short stacking energy: -74.540 Base-Backbone interact. energy: -0.678 local terms energy: -91.300462 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -160.265667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.265667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.265667 (E_RNA) where: Base-Base interactions energy: -74.595 where: short stacking energy: -64.075 Base-Backbone interact. energy: -0.424 local terms energy: -85.246311 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -179.438896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.438896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.438896 (E_RNA) where: Base-Base interactions energy: -79.616 where: short stacking energy: -63.236 Base-Backbone interact. energy: 0.584 local terms energy: -100.407427 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -160.562189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.562189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.562189 (E_RNA) where: Base-Base interactions energy: -76.527 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.214 local terms energy: -83.821762 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -146.128457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.128457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.128457 (E_RNA) where: Base-Base interactions energy: -56.576 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.141 local terms energy: -89.412080 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -128.821378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.821378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.821378 (E_RNA) where: Base-Base interactions energy: -65.840 where: short stacking energy: -38.726 Base-Backbone interact. energy: -0.164 local terms energy: -62.816969 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.256673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.256673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.256673 (E_RNA) where: Base-Base interactions energy: -4.564 where: short stacking energy: -4.564 Base-Backbone interact. energy: -0.000 local terms energy: -119.692144 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -125.661190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.661190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.661190 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -201.512192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.512192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512192 (E_RNA) where: Base-Base interactions energy: -92.927 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.122 local terms energy: -108.463360 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -233.168465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.168465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.168465 (E_RNA) where: Base-Base interactions energy: -123.095 where: short stacking energy: -88.963 Base-Backbone interact. energy: 0.140 local terms energy: -110.213687 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -202.438079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.438079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.438079 (E_RNA) where: Base-Base interactions energy: -103.679 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.143 local terms energy: -98.616377 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -191.438924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.438924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.438924 (E_RNA) where: Base-Base interactions energy: -93.926 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.123 local terms energy: -97.389106 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -180.101900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.101900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.101900 (E_RNA) where: Base-Base interactions energy: -101.013 where: short stacking energy: -59.835 Base-Backbone interact. energy: -0.271 local terms energy: -78.818410 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -164.925122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.925122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.925122 (E_RNA) where: Base-Base interactions energy: -88.703 where: short stacking energy: -51.477 Base-Backbone interact. energy: -0.036 local terms energy: -76.185599 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -138.670562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.670562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.670562 (E_RNA) where: Base-Base interactions energy: -53.281 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.552 local terms energy: -84.837791 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -152.363905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.363905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.363905 (E_RNA) where: Base-Base interactions energy: -80.085 where: short stacking energy: -49.165 Base-Backbone interact. energy: 0.048 local terms energy: -72.327125 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -119.997961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.997961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.997961 (E_RNA) where: Base-Base interactions energy: -52.440 where: short stacking energy: -42.298 Base-Backbone interact. energy: 1.883 local terms energy: -69.440703 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: 0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -112.147620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.147620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.147620 (E_RNA) where: Base-Base interactions energy: -52.071 where: short stacking energy: -31.103 Base-Backbone interact. energy: -0.212 local terms energy: -59.864686 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -233.930500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.930500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.930500 (E_RNA) where: Base-Base interactions energy: -120.997 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.200 local terms energy: -112.733535 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -195.374458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.374458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.374458 (E_RNA) where: Base-Base interactions energy: -88.842 where: short stacking energy: -88.842 Base-Backbone interact. energy: -0.070 local terms energy: -106.462040 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -221.240730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.240730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.240730 (E_RNA) where: Base-Base interactions energy: -126.685 where: short stacking energy: -78.025 Base-Backbone interact. energy: -0.002 local terms energy: -94.553795 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -17.784 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: 4 Temperature: 1.050000 Total energy: -179.778488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.778488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.778488 (E_RNA) where: Base-Base interactions energy: -88.010 where: short stacking energy: -66.494 Base-Backbone interact. energy: -0.218 local terms energy: -91.549900 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -234.055828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.055828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.055828 (E_RNA) where: Base-Base interactions energy: -142.356 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.492 local terms energy: -91.208057 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -214.854362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.854362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.854362 (E_RNA) where: Base-Base interactions energy: -120.731 where: short stacking energy: -77.062 Base-Backbone interact. energy: 0.060 local terms energy: -94.182551 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -206.200032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.200032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.200032 (E_RNA) where: Base-Base interactions energy: -125.442 where: short stacking energy: -64.541 Base-Backbone interact. energy: -0.765 local terms energy: -79.992705 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -156.433475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.433475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.433475 (E_RNA) where: Base-Base interactions energy: -60.495 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.162 local terms energy: -95.777079 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -122.566064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.566064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.566064 (E_RNA) where: Base-Base interactions energy: -52.619 where: short stacking energy: -35.659 Base-Backbone interact. energy: -0.875 local terms energy: -69.071991 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -119.560553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.560553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.560553 (E_RNA) where: Base-Base interactions energy: -42.917 where: short stacking energy: -42.428 Base-Backbone interact. energy: -0.163 local terms energy: -76.480356 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -4.212 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -262.366990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.366990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.366990 (E_RNA) where: Base-Base interactions energy: -163.923 where: short stacking energy: -94.948 Base-Backbone interact. energy: -0.023 local terms energy: -98.420313 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -243.560957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.560957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.560957 (E_RNA) where: Base-Base interactions energy: -151.110 where: short stacking energy: -74.517 Base-Backbone interact. energy: -0.578 local terms energy: -91.873002 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -188.391183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.391183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.391183 (E_RNA) where: Base-Base interactions energy: -92.289 where: short stacking energy: -61.704 Base-Backbone interact. energy: -0.644 local terms energy: -95.458633 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -255.534238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.534238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.534238 (E_RNA) where: Base-Base interactions energy: -159.542 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.468 local terms energy: -95.524721 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -155.800973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.800973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.800973 (E_RNA) where: Base-Base interactions energy: -68.303 where: short stacking energy: -68.065 Base-Backbone interact. energy: 0.460 local terms energy: -87.957779 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -251.026136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.026136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.026136 (E_RNA) where: Base-Base interactions energy: -169.650 where: short stacking energy: -77.853 Base-Backbone interact. energy: -0.372 local terms energy: -81.004049 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -18.326 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: 5 Temperature: 1.200000 Total energy: -188.292043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.292043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.292043 (E_RNA) where: Base-Base interactions energy: -124.455 where: short stacking energy: -55.990 Base-Backbone interact. energy: 2.086 local terms energy: -65.923047 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -139.990694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.990694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.990694 (E_RNA) where: Base-Base interactions energy: -55.797 where: short stacking energy: -36.145 Base-Backbone interact. energy: 0.295 local terms energy: -84.488698 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -121.075472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.075472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.075472 (E_RNA) where: Base-Base interactions energy: -51.004 where: short stacking energy: -33.738 Base-Backbone interact. energy: -0.044 local terms energy: -70.027799 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -112.077092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.077092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.077092 (E_RNA) where: Base-Base interactions energy: -39.102 where: short stacking energy: -39.102 Base-Backbone interact. energy: 0.200 local terms energy: -73.175169 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -285.937313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.937313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.937313 (E_RNA) where: Base-Base interactions energy: -170.577 where: short stacking energy: -91.816 Base-Backbone interact. energy: -0.174 local terms energy: -115.186296 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -306.678486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.678486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.678486 (E_RNA) where: Base-Base interactions energy: -204.387 where: short stacking energy: -83.785 Base-Backbone interact. energy: -1.486 local terms energy: -100.805720 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -252.416508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.416508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.416508 (E_RNA) where: Base-Base interactions energy: -166.344 where: short stacking energy: -71.727 Base-Backbone interact. energy: -1.561 local terms energy: -84.511058 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -202.919399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.919399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.919399 (E_RNA) where: Base-Base interactions energy: -111.500 where: short stacking energy: -75.364 Base-Backbone interact. energy: -1.206 local terms energy: -90.212634 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -259.654423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.654423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.654423 (E_RNA) where: Base-Base interactions energy: -170.957 where: short stacking energy: -82.543 Base-Backbone interact. energy: -0.661 local terms energy: -88.036757 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -18.858 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: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -135.051449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.051449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.051449 (E_RNA) where: Base-Base interactions energy: -50.893 where: short stacking energy: -47.177 Base-Backbone interact. energy: 0.067 local terms energy: -84.225326 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -10.829 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: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -164.819912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.819912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.819912 (E_RNA) where: Base-Base interactions energy: -95.538 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.802 local terms energy: -68.480105 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -121.868469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.868469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.868469 (E_RNA) where: Base-Base interactions energy: -45.580 where: short stacking energy: -45.580 Base-Backbone interact. energy: -0.569 local terms energy: -75.719624 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -123.176851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.176851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.176851 (E_RNA) where: Base-Base interactions energy: -55.727 where: short stacking energy: -33.598 Base-Backbone interact. energy: -0.454 local terms energy: -66.996161 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: 1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -135.315119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.315119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.315119 (E_RNA) where: Base-Base interactions energy: -72.722 where: short stacking energy: -41.085 Base-Backbone interact. energy: 1.601 local terms energy: -64.193984 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -303.201805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.201805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.201805 (E_RNA) where: Base-Base interactions energy: -187.723 where: short stacking energy: -104.439 Base-Backbone interact. energy: -0.388 local terms energy: -115.091772 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -311.421861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.421861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.421861 (E_RNA) where: Base-Base interactions energy: -215.958 where: short stacking energy: -80.716 Base-Backbone interact. energy: -0.431 local terms energy: -95.033362 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -297.838769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.838769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.838769 (E_RNA) where: Base-Base interactions energy: -194.370 where: short stacking energy: -93.648 Base-Backbone interact. energy: -0.524 local terms energy: -102.944017 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -24.551 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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -289.923651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.923651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.923651 (E_RNA) where: Base-Base interactions energy: -182.637 where: short stacking energy: -94.648 Base-Backbone interact. energy: -0.131 local terms energy: -107.155034 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -25.526 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -254.144931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.144931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.144931 (E_RNA) where: Base-Base interactions energy: -159.652 where: short stacking energy: -76.659 Base-Backbone interact. energy: 1.382 local terms energy: -95.874965 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -194.731319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.731319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.731319 (E_RNA) where: Base-Base interactions energy: -102.180 where: short stacking energy: -72.999 Base-Backbone interact. energy: -0.207 local terms energy: -92.344102 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -13.046 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: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -161.024142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.024142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.024142 (E_RNA) where: Base-Base interactions energy: -87.662 where: short stacking energy: -56.051 Base-Backbone interact. energy: -0.105 local terms energy: -73.257128 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -8.516 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: 7 Temperature: 1.250000 Total energy: -145.661011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.661011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.661011 (E_RNA) where: Base-Base interactions energy: -68.364 where: short stacking energy: -62.927 Base-Backbone interact. energy: 1.268 local terms energy: -78.564663 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -8.314 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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -137.186167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.186167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.186167 (E_RNA) where: Base-Base interactions energy: -57.588 where: short stacking energy: -57.385 Base-Backbone interact. energy: -0.213 local terms energy: -79.384400 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -11.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -159.168617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.168617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.168617 (E_RNA) where: Base-Base interactions energy: -88.437 where: short stacking energy: -48.915 Base-Backbone interact. energy: -0.220 local terms energy: -70.512426 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -316.171262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.171262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.171262 (E_RNA) where: Base-Base interactions energy: -209.926 where: short stacking energy: -101.409 Base-Backbone interact. energy: -1.960 local terms energy: -104.284786 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -21.409 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -304.930013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.930013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.930013 (E_RNA) where: Base-Base interactions energy: -191.950 where: short stacking energy: -101.427 Base-Backbone interact. energy: 0.366 local terms energy: -113.345739 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -327.067322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.067322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.067322 (E_RNA) where: Base-Base interactions energy: -223.648 where: short stacking energy: -98.579 Base-Backbone interact. energy: -0.204 local terms energy: -103.216155 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -24.464 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: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -290.542044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.542044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.542044 (E_RNA) where: Base-Base interactions energy: -186.185 where: short stacking energy: -97.531 Base-Backbone interact. energy: -0.417 local terms energy: -103.940403 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -27.488 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: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -246.619088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.619088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.619088 (E_RNA) where: Base-Base interactions energy: -159.859 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.155 local terms energy: -86.605050 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -21.697 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: 8 Temperature: 1.150000 Total energy: -196.959838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.959838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.959838 (E_RNA) where: Base-Base interactions energy: -105.260 where: short stacking energy: -58.617 Base-Backbone interact. energy: -0.188 local terms energy: -91.512313 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -12.226 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: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -151.056397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.056397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.056397 (E_RNA) where: Base-Base interactions energy: -65.778 where: short stacking energy: -47.302 Base-Backbone interact. energy: 0.460 local terms energy: -85.738379 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -12.524 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: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -131.071988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.071988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.071988 (E_RNA) where: Base-Base interactions energy: -55.944 where: short stacking energy: -47.933 Base-Backbone interact. energy: -0.170 local terms energy: -74.958479 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -3.508 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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -144.868568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.868568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.868568 (E_RNA) where: Base-Base interactions energy: -89.435 where: short stacking energy: -47.165 Base-Backbone interact. energy: 2.049 local terms energy: -57.482586 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: 0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -114.007853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.007853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.007853 (E_RNA) where: Base-Base interactions energy: -51.597 where: short stacking energy: -29.701 Base-Backbone interact. energy: 1.341 local terms energy: -63.751781 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -0.739 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: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -319.825886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.825886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.825886 (E_RNA) where: Base-Base interactions energy: -209.110 where: short stacking energy: -103.412 Base-Backbone interact. energy: 0.279 local terms energy: -110.995508 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -331.890073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.890073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.890073 (E_RNA) where: Base-Base interactions energy: -224.214 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.151 local terms energy: -107.524698 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -283.216812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.216812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.216812 (E_RNA) where: Base-Base interactions energy: -196.959 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.332 local terms energy: -85.925460 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -2.342 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -257.691320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.691320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.691320 (E_RNA) where: Base-Base interactions energy: -165.715 where: short stacking energy: -68.515 Base-Backbone interact. energy: -1.624 local terms energy: -90.352164 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -291.031670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.031670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.031670 (E_RNA) where: Base-Base interactions energy: -187.540 where: short stacking energy: -92.764 Base-Backbone interact. energy: -0.059 local terms energy: -103.432007 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -147.517607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.517607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.517607 (E_RNA) where: Base-Base interactions energy: -69.416 where: short stacking energy: -50.004 Base-Backbone interact. energy: 1.797 local terms energy: -79.898395 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -235.435365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.435365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.435365 (E_RNA) where: Base-Base interactions energy: -161.148 where: short stacking energy: -81.162 Base-Backbone interact. energy: -1.033 local terms energy: -73.254276 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -172.040545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.040545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.040545 (E_RNA) where: Base-Base interactions energy: -88.089 where: short stacking energy: -53.333 Base-Backbone interact. energy: -0.284 local terms energy: -83.667061 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -9.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -112.444130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.444130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.444130 (E_RNA) where: Base-Base interactions energy: -54.741 where: short stacking energy: -37.849 Base-Backbone interact. energy: -0.321 local terms energy: -57.381470 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: 3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -117.195664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.195664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.195664 (E_RNA) where: Base-Base interactions energy: -44.732 where: short stacking energy: -35.787 Base-Backbone interact. energy: 0.441 local terms energy: -72.904598 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: 1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -340.764254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.764254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.764254 (E_RNA) where: Base-Base interactions energy: -225.909 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.713 local terms energy: -114.142199 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.508 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: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -309.603690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.603690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.603690 (E_RNA) where: Base-Base interactions energy: -205.297 where: short stacking energy: -98.693 Base-Backbone interact. energy: 0.262 local terms energy: -104.568720 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -26.278 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: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -279.004247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.004247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.004247 (E_RNA) where: Base-Base interactions energy: -185.636 where: short stacking energy: -79.927 Base-Backbone interact. energy: 0.255 local terms energy: -93.623798 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -14.918 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -273.650797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.650797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.650797 (E_RNA) where: Base-Base interactions energy: -166.772 where: short stacking energy: -85.065 Base-Backbone interact. energy: -1.261 local terms energy: -105.618135 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -287.405169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.405169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.405169 (E_RNA) where: Base-Base interactions energy: -190.788 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.134 local terms energy: -96.482627 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -17.901 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: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -153.021478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.021478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.021478 (E_RNA) where: Base-Base interactions energy: -74.305 where: short stacking energy: -57.782 Base-Backbone interact. energy: -0.131 local terms energy: -78.584888 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -8.518 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: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -256.269692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.269692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.269692 (E_RNA) where: Base-Base interactions energy: -161.795 where: short stacking energy: -85.662 Base-Backbone interact. energy: -0.176 local terms energy: -94.298801 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -206.864190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.864190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.864190 (E_RNA) where: Base-Base interactions energy: -117.697 where: short stacking energy: -61.271 Base-Backbone interact. energy: -0.126 local terms energy: -89.041214 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -131.021857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.021857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.021857 (E_RNA) where: Base-Base interactions energy: -63.699 where: short stacking energy: -47.330 Base-Backbone interact. energy: -0.469 local terms energy: -66.853779 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -130.291162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.291162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.291162 (E_RNA) where: Base-Base interactions energy: -57.245 where: short stacking energy: -46.115 Base-Backbone interact. energy: -1.133 local terms energy: -71.912601 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -372.956291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.956291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.956291 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -126.239 Base-Backbone interact. energy: -0.130 local terms energy: -118.148652 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -321.679742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.679742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.679742 (E_RNA) where: Base-Base interactions energy: -206.867 where: short stacking energy: -105.349 Base-Backbone interact. energy: -0.248 local terms energy: -114.565575 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -19.989 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -277.004859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.004859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.004859 (E_RNA) where: Base-Base interactions energy: -183.289 where: short stacking energy: -62.779 Base-Backbone interact. energy: -0.130 local terms energy: -93.585711 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -14.039 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -295.975208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.975208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.975208 (E_RNA) where: Base-Base interactions energy: -193.516 where: short stacking energy: -100.492 Base-Backbone interact. energy: -0.959 local terms energy: -101.500483 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -272.726644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.726644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.726644 (E_RNA) where: Base-Base interactions energy: -175.679 where: short stacking energy: -94.029 Base-Backbone interact. energy: -0.783 local terms energy: -96.265079 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -298.885483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.885483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.885483 (E_RNA) where: Base-Base interactions energy: -191.791 where: short stacking energy: -105.821 Base-Backbone interact. energy: 0.005 local terms energy: -107.098783 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -29.638 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: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -185.466838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.466838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.466838 (E_RNA) where: Base-Base interactions energy: -88.868 where: short stacking energy: -56.536 Base-Backbone interact. energy: -0.222 local terms energy: -96.376995 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -152.058229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.058229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.058229 (E_RNA) where: Base-Base interactions energy: -63.366 where: short stacking energy: -58.021 Base-Backbone interact. energy: -0.237 local terms energy: -88.455304 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -179.780297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.780297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.780297 (E_RNA) where: Base-Base interactions energy: -110.711 where: short stacking energy: -50.545 Base-Backbone interact. energy: 0.020 local terms energy: -69.089248 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -127.545937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.545937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.545937 (E_RNA) where: Base-Base interactions energy: -39.412 where: short stacking energy: -36.774 Base-Backbone interact. energy: -0.173 local terms energy: -87.960492 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -369.437816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.437816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.437816 (E_RNA) where: Base-Base interactions energy: -247.394 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.608 local terms energy: -121.436197 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -324.053703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.053703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.053703 (E_RNA) where: Base-Base interactions energy: -213.631 where: short stacking energy: -99.166 Base-Backbone interact. energy: -2.595 local terms energy: -107.827365 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -311.317434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.317434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.317434 (E_RNA) where: Base-Base interactions energy: -197.214 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.418 local terms energy: -113.685340 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -258.950550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.950550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.950550 (E_RNA) where: Base-Base interactions energy: -169.769 where: short stacking energy: -64.695 Base-Backbone interact. energy: -0.511 local terms energy: -88.670853 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -20.825 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: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -281.362593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.362593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.362593 (E_RNA) where: Base-Base interactions energy: -169.557 where: short stacking energy: -80.300 Base-Backbone interact. energy: -0.482 local terms energy: -111.323435 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -22.824 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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -265.876629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.876629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.876629 (E_RNA) where: Base-Base interactions energy: -171.343 where: short stacking energy: -83.369 Base-Backbone interact. energy: -0.560 local terms energy: -93.973892 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -150.483851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.483851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.483851 (E_RNA) where: Base-Base interactions energy: -78.203 where: short stacking energy: -52.858 Base-Backbone interact. energy: 0.691 local terms energy: -72.971374 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -161.778499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.778499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.778499 (E_RNA) where: Base-Base interactions energy: -85.884 where: short stacking energy: -56.267 Base-Backbone interact. energy: 0.789 local terms energy: -76.683621 where: bonds (distance) C4'-P energy: -9.865 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -197.269509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.269509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.269509 (E_RNA) where: Base-Base interactions energy: -114.503 where: short stacking energy: -48.899 Base-Backbone interact. energy: 2.407 local terms energy: -85.173972 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -110.492102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.492102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.492102 (E_RNA) where: Base-Base interactions energy: -41.566 where: short stacking energy: -27.571 Base-Backbone interact. energy: -0.171 local terms energy: -68.754849 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -2.079 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: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -368.092714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.092714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.092714 (E_RNA) where: Base-Base interactions energy: -240.262 where: short stacking energy: -109.020 Base-Backbone interact. energy: -0.020 local terms energy: -127.810338 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.014 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: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -318.701184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.701184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.701184 (E_RNA) where: Base-Base interactions energy: -203.054 where: short stacking energy: -109.859 Base-Backbone interact. energy: -0.055 local terms energy: -115.592071 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -16.398 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -325.642082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.642082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.642082 (E_RNA) where: Base-Base interactions energy: -209.810 where: short stacking energy: -99.619 Base-Backbone interact. energy: -0.394 local terms energy: -115.437982 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -289.641388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.641388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.641388 (E_RNA) where: Base-Base interactions energy: -181.632 where: short stacking energy: -93.436 Base-Backbone interact. energy: 0.227 local terms energy: -108.236235 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -26.057 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: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -251.132259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.132259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.132259 (E_RNA) where: Base-Base interactions energy: -163.433 where: short stacking energy: -68.751 Base-Backbone interact. energy: -0.180 local terms energy: -87.519363 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -252.444061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.444061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.444061 (E_RNA) where: Base-Base interactions energy: -161.222 where: short stacking energy: -81.408 Base-Backbone interact. energy: -1.261 local terms energy: -89.960592 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -137.186869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.186869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.186869 (E_RNA) where: Base-Base interactions energy: -65.377 where: short stacking energy: -48.283 Base-Backbone interact. energy: -0.286 local terms energy: -71.523717 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: 0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -224.876841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.876841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.876841 (E_RNA) where: Base-Base interactions energy: -136.141 where: short stacking energy: -65.314 Base-Backbone interact. energy: -1.001 local terms energy: -87.735426 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -150.561311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.561311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.561311 (E_RNA) where: Base-Base interactions energy: -81.202 where: short stacking energy: -53.879 Base-Backbone interact. energy: -0.197 local terms energy: -69.161988 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -112.615521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.615521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.615521 (E_RNA) where: Base-Base interactions energy: -44.976 where: short stacking energy: -44.976 Base-Backbone interact. energy: 2.468 local terms energy: -70.107424 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -361.481257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.481257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.481257 (E_RNA) where: Base-Base interactions energy: -243.677 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.136 local terms energy: -117.667706 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -318.269777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.269777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.269777 (E_RNA) where: Base-Base interactions energy: -202.291 where: short stacking energy: -105.663 Base-Backbone interact. energy: -0.286 local terms energy: -115.692504 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -323.661768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.661768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.661768 (E_RNA) where: Base-Base interactions energy: -209.159 where: short stacking energy: -95.167 Base-Backbone interact. energy: -1.165 local terms energy: -113.337336 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -298.733829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.733829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.733829 (E_RNA) where: Base-Base interactions energy: -187.375 where: short stacking energy: -94.387 Base-Backbone interact. energy: -0.687 local terms energy: -110.671958 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.703 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: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -255.727222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.727222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.727222 (E_RNA) where: Base-Base interactions energy: -161.749 where: short stacking energy: -77.622 Base-Backbone interact. energy: -1.000 local terms energy: -92.978580 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -238.881198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.881198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.881198 (E_RNA) where: Base-Base interactions energy: -151.288 where: short stacking energy: -68.252 Base-Backbone interact. energy: 1.664 local terms energy: -89.257362 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -199.181846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.181846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.181846 (E_RNA) where: Base-Base interactions energy: -122.227 where: short stacking energy: -55.465 Base-Backbone interact. energy: -0.460 local terms energy: -76.494757 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -122.608310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.608310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.608310 (E_RNA) where: Base-Base interactions energy: -43.771 where: short stacking energy: -43.771 Base-Backbone interact. energy: -0.855 local terms energy: -77.982357 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -140.528830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.528830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.528830 (E_RNA) where: Base-Base interactions energy: -63.511 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.299 local terms energy: -76.719545 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -119.309989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.309989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.309989 (E_RNA) where: Base-Base interactions energy: -48.480 where: short stacking energy: -35.658 Base-Backbone interact. energy: 0.965 local terms energy: -71.794977 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -13.757 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: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -374.994167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.994167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.994167 (E_RNA) where: Base-Base interactions energy: -246.380 where: short stacking energy: -112.727 Base-Backbone interact. energy: 1.012 local terms energy: -129.626180 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -36.522 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: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -313.754779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.754779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.754779 (E_RNA) where: Base-Base interactions energy: -206.433 where: short stacking energy: -94.653 Base-Backbone interact. energy: -0.138 local terms energy: -107.184550 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -13.571 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -309.919171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.919171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.919171 (E_RNA) where: Base-Base interactions energy: -203.728 where: short stacking energy: -97.446 Base-Backbone interact. energy: -0.845 local terms energy: -105.346975 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -18.656 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: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -285.008104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.008104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.008104 (E_RNA) where: Base-Base interactions energy: -193.170 where: short stacking energy: -93.093 Base-Backbone interact. energy: -0.213 local terms energy: -91.624393 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -256.663443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.663443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.663443 (E_RNA) where: Base-Base interactions energy: -171.532 where: short stacking energy: -63.954 Base-Backbone interact. energy: -0.270 local terms energy: -84.861421 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -12.955 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: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -240.327464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.327464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.327464 (E_RNA) where: Base-Base interactions energy: -150.893 where: short stacking energy: -72.860 Base-Backbone interact. energy: -0.165 local terms energy: -89.269039 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -17.608 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: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -245.627378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.627378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.627378 (E_RNA) where: Base-Base interactions energy: -169.196 where: short stacking energy: -68.763 Base-Backbone interact. energy: -0.857 local terms energy: -75.574643 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -11.480 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: 15 Temperature: 1.250000 Total energy: -131.745448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.745448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.745448 (E_RNA) where: Base-Base interactions energy: -49.929 where: short stacking energy: -32.773 Base-Backbone interact. energy: -0.265 local terms energy: -81.550757 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -126.046033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.046033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.046033 (E_RNA) where: Base-Base interactions energy: -53.931 where: short stacking energy: -50.930 Base-Backbone interact. energy: -0.088 local terms energy: -72.027539 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -9.153 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: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -126.169326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.169326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.169326 (E_RNA) where: Base-Base interactions energy: -53.603 where: short stacking energy: -48.392 Base-Backbone interact. energy: -0.185 local terms energy: -72.381158 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -1.335 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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -367.744208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.744208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.744208 (E_RNA) where: Base-Base interactions energy: -243.609 where: short stacking energy: -119.298 Base-Backbone interact. energy: -0.197 local terms energy: -123.937504 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -34.610 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: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -318.719269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.719269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.719269 (E_RNA) where: Base-Base interactions energy: -201.913 where: short stacking energy: -106.186 Base-Backbone interact. energy: -0.101 local terms energy: -116.705241 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -15.450 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -304.331172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.331172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.331172 (E_RNA) where: Base-Base interactions energy: -199.641 where: short stacking energy: -75.391 Base-Backbone interact. energy: -1.414 local terms energy: -103.276534 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -278.415290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.415290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.415290 (E_RNA) where: Base-Base interactions energy: -177.608 where: short stacking energy: -83.397 Base-Backbone interact. energy: -0.240 local terms energy: -100.566718 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -20.862 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: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -256.198698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.198698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.198698 (E_RNA) where: Base-Base interactions energy: -161.211 where: short stacking energy: -82.420 Base-Backbone interact. energy: -0.113 local terms energy: -94.874506 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -222.818757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.818757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.818757 (E_RNA) where: Base-Base interactions energy: -136.797 where: short stacking energy: -63.530 Base-Backbone interact. energy: -0.904 local terms energy: -85.118589 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -264.401432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.401432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.401432 (E_RNA) where: Base-Base interactions energy: -167.252 where: short stacking energy: -77.917 Base-Backbone interact. energy: -0.264 local terms energy: -96.885181 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -115.315619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.315619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.315619 (E_RNA) where: Base-Base interactions energy: -49.447 where: short stacking energy: -48.040 Base-Backbone interact. energy: -0.155 local terms energy: -65.713469 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -149.867034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.867034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.867034 (E_RNA) where: Base-Base interactions energy: -69.664 where: short stacking energy: -41.555 Base-Backbone interact. energy: -0.060 local terms energy: -80.143440 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -114.477911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.477911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.477911 (E_RNA) where: Base-Base interactions energy: -41.057 where: short stacking energy: -36.894 Base-Backbone interact. energy: -0.129 local terms energy: -73.291133 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -367.644686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.644686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.644686 (E_RNA) where: Base-Base interactions energy: -247.051 where: short stacking energy: -116.052 Base-Backbone interact. energy: -0.141 local terms energy: -120.452226 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -325.445689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.445689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.445689 (E_RNA) where: Base-Base interactions energy: -206.956 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.226 local terms energy: -118.263823 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -27.677 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: 17 Temperature: 1.000000 Total energy: -301.672779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.672779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.672779 (E_RNA) where: Base-Base interactions energy: -196.306 where: short stacking energy: -85.869 Base-Backbone interact. energy: -0.257 local terms energy: -105.110042 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -19.604 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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -287.957498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.957498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.957498 (E_RNA) where: Base-Base interactions energy: -183.397 where: short stacking energy: -91.514 Base-Backbone interact. energy: -0.184 local terms energy: -104.377124 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -241.476024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.476024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.476024 (E_RNA) where: Base-Base interactions energy: -144.777 where: short stacking energy: -68.051 Base-Backbone interact. energy: -0.395 local terms energy: -96.303956 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -14.240 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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -239.900310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.900310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.900310 (E_RNA) where: Base-Base interactions energy: -159.063 where: short stacking energy: -57.271 Base-Backbone interact. energy: -0.400 local terms energy: -80.437475 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -6.125 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: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -202.337325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.337325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.337325 (E_RNA) where: Base-Base interactions energy: -128.843 where: short stacking energy: -60.851 Base-Backbone interact. energy: -0.622 local terms energy: -72.872309 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -124.884260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.884260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.884260 (E_RNA) where: Base-Base interactions energy: -50.395 where: short stacking energy: -49.680 Base-Backbone interact. energy: -0.159 local terms energy: -74.329357 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -171.121626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.121626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.121626 (E_RNA) where: Base-Base interactions energy: -92.912 where: short stacking energy: -58.036 Base-Backbone interact. energy: -0.479 local terms energy: -77.730577 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -113.870597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.870597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.870597 (E_RNA) where: Base-Base interactions energy: -43.162 where: short stacking energy: -37.842 Base-Backbone interact. energy: -0.103 local terms energy: -70.605383 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -2.108 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: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -375.527870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.527870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.527870 (E_RNA) where: Base-Base interactions energy: -254.038 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.066 local terms energy: -121.423085 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -338.081940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.081940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.081940 (E_RNA) where: Base-Base interactions energy: -223.746 where: short stacking energy: -110.393 Base-Backbone interact. energy: -0.755 local terms energy: -113.580576 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -294.602206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.602206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.602206 (E_RNA) where: Base-Base interactions energy: -189.279 where: short stacking energy: -89.947 Base-Backbone interact. energy: -0.685 local terms energy: -104.638283 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -309.827649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.827649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.827649 (E_RNA) where: Base-Base interactions energy: -198.180 where: short stacking energy: -103.425 Base-Backbone interact. energy: -0.063 local terms energy: -111.584470 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -256.871010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.871010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.871010 (E_RNA) where: Base-Base interactions energy: -170.055 where: short stacking energy: -70.354 Base-Backbone interact. energy: -0.399 local terms energy: -86.416974 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -13.079 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: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -234.462505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.462505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.462505 (E_RNA) where: Base-Base interactions energy: -142.016 where: short stacking energy: -62.038 Base-Backbone interact. energy: 0.079 local terms energy: -92.525876 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -13.282 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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -210.618601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.618601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.618601 (E_RNA) where: Base-Base interactions energy: -135.726 where: short stacking energy: -59.804 Base-Backbone interact. energy: -0.712 local terms energy: -74.181041 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -6.755 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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -128.435340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.435340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.435340 (E_RNA) where: Base-Base interactions energy: -59.877 where: short stacking energy: -39.762 Base-Backbone interact. energy: 0.378 local terms energy: -68.935967 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -183.269357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.269357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.269357 (E_RNA) where: Base-Base interactions energy: -107.591 where: short stacking energy: -58.235 Base-Backbone interact. energy: 1.441 local terms energy: -77.119303 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -7.597 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -111.139714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.139714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.139714 (E_RNA) where: Base-Base interactions energy: -37.735 where: short stacking energy: -35.070 Base-Backbone interact. energy: -0.734 local terms energy: -72.670953 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -369.929173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.929173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.929173 (E_RNA) where: Base-Base interactions energy: -250.742 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.076 local terms energy: -119.111262 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -36.360 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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -343.032796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.032796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.032796 (E_RNA) where: Base-Base interactions energy: -219.951 where: short stacking energy: -102.391 Base-Backbone interact. energy: -4.826 local terms energy: -118.256415 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -15.464 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: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -309.662983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.662983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.662983 (E_RNA) where: Base-Base interactions energy: -193.741 where: short stacking energy: -107.730 Base-Backbone interact. energy: -0.000 local terms energy: -115.921440 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -309.390214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.390214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.390214 (E_RNA) where: Base-Base interactions energy: -198.156 where: short stacking energy: -106.863 Base-Backbone interact. energy: -0.914 local terms energy: -110.320443 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -34.500 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: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -267.594179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.594179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.594179 (E_RNA) where: Base-Base interactions energy: -178.746 where: short stacking energy: -74.149 Base-Backbone interact. energy: -2.051 local terms energy: -86.797227 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -10.574 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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -233.763411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.763411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.763411 (E_RNA) where: Base-Base interactions energy: -151.490 where: short stacking energy: -65.111 Base-Backbone interact. energy: -0.378 local terms energy: -81.895015 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -16.019 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: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -233.383009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.383009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.383009 (E_RNA) where: Base-Base interactions energy: -144.101 where: short stacking energy: -65.658 Base-Backbone interact. energy: -0.759 local terms energy: -88.522170 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -188.417031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.417031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.417031 (E_RNA) where: Base-Base interactions energy: -106.755 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.004 local terms energy: -81.657896 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -10.654 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: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -120.815747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.815747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.815747 (E_RNA) where: Base-Base interactions energy: -47.742 where: short stacking energy: -47.742 Base-Backbone interact. energy: -0.348 local terms energy: -72.725510 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -107.184247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.184247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.184247 (E_RNA) where: Base-Base interactions energy: -34.908 where: short stacking energy: -31.620 Base-Backbone interact. energy: -0.067 local terms energy: -72.209436 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: 5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -373.799400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.799400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.799400 (E_RNA) where: Base-Base interactions energy: -255.622 where: short stacking energy: -125.246 Base-Backbone interact. energy: -0.300 local terms energy: -117.877730 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -339.043953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.043953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.043953 (E_RNA) where: Base-Base interactions energy: -225.244 where: short stacking energy: -112.944 Base-Backbone interact. energy: 0.013 local terms energy: -113.812581 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -312.389816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.389816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.389816 (E_RNA) where: Base-Base interactions energy: -194.950 where: short stacking energy: -94.624 Base-Backbone interact. energy: -0.155 local terms energy: -117.285052 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -291.746172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.746172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.746172 (E_RNA) where: Base-Base interactions energy: -198.653 where: short stacking energy: -98.696 Base-Backbone interact. energy: -0.019 local terms energy: -93.074821 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -259.177197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.177197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.177197 (E_RNA) where: Base-Base interactions energy: -160.484 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.671 local terms energy: -98.021828 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -239.903852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.903852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.903852 (E_RNA) where: Base-Base interactions energy: -151.281 where: short stacking energy: -76.290 Base-Backbone interact. energy: -0.022 local terms energy: -88.601267 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -17.136 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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -194.676942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.676942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.676942 (E_RNA) where: Base-Base interactions energy: -96.543 where: short stacking energy: -52.417 Base-Backbone interact. energy: 0.624 local terms energy: -98.758553 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -11.146 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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -183.011983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.011983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.011983 (E_RNA) where: Base-Base interactions energy: -107.907 where: short stacking energy: -55.797 Base-Backbone interact. energy: -0.342 local terms energy: -74.762393 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -12.528 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: 20 Temperature: 1.300000 Total energy: -120.639956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.639956 (E_RNA) where: Base-Base interactions energy: -46.724 where: short stacking energy: -37.280 Base-Backbone interact. energy: -0.243 local terms energy: -73.673582 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -8.123 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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -121.480983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.480983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.480983 (E_RNA) where: Base-Base interactions energy: -43.158 where: short stacking energy: -40.081 Base-Backbone interact. energy: -1.357 local terms energy: -76.966620 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -375.730112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.730112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.730112 (E_RNA) where: Base-Base interactions energy: -250.532 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.024 local terms energy: -125.174413 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -328.899803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.899803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.899803 (E_RNA) where: Base-Base interactions energy: -216.325 where: short stacking energy: -115.410 Base-Backbone interact. energy: -2.381 local terms energy: -110.194771 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -16.191 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -313.588466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.588466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.588466 (E_RNA) where: Base-Base interactions energy: -211.161 where: short stacking energy: -99.160 Base-Backbone interact. energy: 0.866 local terms energy: -103.293160 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -9.618 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: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -310.431892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.431892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.431892 (E_RNA) where: Base-Base interactions energy: -195.162 where: short stacking energy: -95.104 Base-Backbone interact. energy: -0.281 local terms energy: -114.988957 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -26.266 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: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -269.612604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.612604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.612604 (E_RNA) where: Base-Base interactions energy: -160.575 where: short stacking energy: -84.076 Base-Backbone interact. energy: -0.013 local terms energy: -109.024852 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -12.762 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: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -242.630273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.630273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.630273 (E_RNA) where: Base-Base interactions energy: -152.215 where: short stacking energy: -76.190 Base-Backbone interact. energy: -1.325 local terms energy: -89.090216 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -188.843999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.843999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.843999 (E_RNA) where: Base-Base interactions energy: -106.047 where: short stacking energy: -69.192 Base-Backbone interact. energy: 0.428 local terms energy: -83.225553 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -130.406512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.406512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.406512 (E_RNA) where: Base-Base interactions energy: -57.834 where: short stacking energy: -51.493 Base-Backbone interact. energy: -0.038 local terms energy: -72.533836 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -7.555 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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -189.774172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.774172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.774172 (E_RNA) where: Base-Base interactions energy: -115.387 where: short stacking energy: -45.322 Base-Backbone interact. energy: -0.183 local terms energy: -74.203311 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -141.139827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.139827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.139827 (E_RNA) where: Base-Base interactions energy: -77.412 where: short stacking energy: -40.607 Base-Backbone interact. energy: -0.072 local terms energy: -63.655624 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -376.318623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.318623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.318623 (E_RNA) where: Base-Base interactions energy: -246.170 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.225 local terms energy: -129.923048 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -37.377 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: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -332.195267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.195267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.195267 (E_RNA) where: Base-Base interactions energy: -210.445 where: short stacking energy: -112.020 Base-Backbone interact. energy: -0.043 local terms energy: -121.708122 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -21.740 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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -318.804276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.804276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.804276 (E_RNA) where: Base-Base interactions energy: -203.503 where: short stacking energy: -114.153 Base-Backbone interact. energy: -1.174 local terms energy: -114.127555 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -298.742578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.742578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.742578 (E_RNA) where: Base-Base interactions energy: -202.575 where: short stacking energy: -95.890 Base-Backbone interact. energy: 1.507 local terms energy: -97.675044 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -255.815273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.815273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.815273 (E_RNA) where: Base-Base interactions energy: -160.000 where: short stacking energy: -89.905 Base-Backbone interact. energy: -0.504 local terms energy: -95.311687 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -13.371 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: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -211.621147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.621147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.621147 (E_RNA) where: Base-Base interactions energy: -123.987 where: short stacking energy: -65.627 Base-Backbone interact. energy: -0.242 local terms energy: -87.392123 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -12.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -205.576962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.576962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.576962 (E_RNA) where: Base-Base interactions energy: -121.791 where: short stacking energy: -78.427 Base-Backbone interact. energy: -0.436 local terms energy: -83.349585 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -18.706 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -138.273309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.273309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.273309 (E_RNA) where: Base-Base interactions energy: -64.207 where: short stacking energy: -56.926 Base-Backbone interact. energy: -0.053 local terms energy: -74.013821 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -8.804 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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -150.431120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.431120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.431120 (E_RNA) where: Base-Base interactions energy: -69.745 where: short stacking energy: -39.041 Base-Backbone interact. energy: 2.365 local terms energy: -83.050789 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -108.764248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.764248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.764248 (E_RNA) where: Base-Base interactions energy: -36.009 where: short stacking energy: -29.231 Base-Backbone interact. energy: -0.327 local terms energy: -72.427890 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -365.477966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.477966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.477966 (E_RNA) where: Base-Base interactions energy: -250.163 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.086 local terms energy: -115.229005 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -331.017617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.017617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.017617 (E_RNA) where: Base-Base interactions energy: -215.572 where: short stacking energy: -112.484 Base-Backbone interact. energy: -0.439 local terms energy: -115.006509 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -30.543 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -314.996823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.996823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.996823 (E_RNA) where: Base-Base interactions energy: -202.639 where: short stacking energy: -106.421 Base-Backbone interact. energy: -0.102 local terms energy: -112.255647 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -293.616807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.616807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.616807 (E_RNA) where: Base-Base interactions energy: -187.174 where: short stacking energy: -88.641 Base-Backbone interact. energy: -0.660 local terms energy: -105.782192 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -24.290 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: 23 Temperature: 1.100000 Total energy: -258.035419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.035419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.035419 (E_RNA) where: Base-Base interactions energy: -163.917 where: short stacking energy: -98.290 Base-Backbone interact. energy: -0.187 local terms energy: -93.931266 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -225.573298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.573298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.573298 (E_RNA) where: Base-Base interactions energy: -135.261 where: short stacking energy: -73.353 Base-Backbone interact. energy: -0.001 local terms energy: -90.311742 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -181.588698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.588698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.588698 (E_RNA) where: Base-Base interactions energy: -103.685 where: short stacking energy: -62.332 Base-Backbone interact. energy: 2.369 local terms energy: -80.272566 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -14.480 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: 23 Temperature: 1.250000 Total energy: -134.887496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.887496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.887496 (E_RNA) where: Base-Base interactions energy: -63.535 where: short stacking energy: -28.491 Base-Backbone interact. energy: 0.946 local terms energy: -72.298142 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -136.427083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.427083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.427083 (E_RNA) where: Base-Base interactions energy: -57.336 where: short stacking energy: -44.294 Base-Backbone interact. energy: -0.363 local terms energy: -78.727742 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -113.311400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.311400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.311400 (E_RNA) where: Base-Base interactions energy: -46.488 where: short stacking energy: -41.406 Base-Backbone interact. energy: -0.226 local terms energy: -66.596664 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -369.374566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.374566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.374566 (E_RNA) where: Base-Base interactions energy: -248.427 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.257 local terms energy: -120.690558 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -34.609 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: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -326.929206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.929206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.929206 (E_RNA) where: Base-Base interactions energy: -213.345 where: short stacking energy: -112.422 Base-Backbone interact. energy: -0.146 local terms energy: -113.438579 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -316.011729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.011729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.011729 (E_RNA) where: Base-Base interactions energy: -205.519 where: short stacking energy: -98.987 Base-Backbone interact. energy: -0.238 local terms energy: -110.254808 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -309.500055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.500055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.500055 (E_RNA) where: Base-Base interactions energy: -204.489 where: short stacking energy: -114.251 Base-Backbone interact. energy: -0.061 local terms energy: -104.949726 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -270.564923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.564923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.564923 (E_RNA) where: Base-Base interactions energy: -163.280 where: short stacking energy: -90.134 Base-Backbone interact. energy: -0.298 local terms energy: -106.986492 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -23.087 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: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -220.240036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.240036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.240036 (E_RNA) where: Base-Base interactions energy: -135.394 where: short stacking energy: -50.466 Base-Backbone interact. energy: -0.127 local terms energy: -84.718515 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -187.101424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.101424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.101424 (E_RNA) where: Base-Base interactions energy: -98.167 where: short stacking energy: -62.459 Base-Backbone interact. energy: -0.590 local terms energy: -88.344893 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -12.837 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: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -129.910927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.910927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.910927 (E_RNA) where: Base-Base interactions energy: -60.263 where: short stacking energy: -29.960 Base-Backbone interact. energy: 0.510 local terms energy: -70.158213 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -1.197 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: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -136.156676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.156676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.156676 (E_RNA) where: Base-Base interactions energy: -47.059 where: short stacking energy: -47.059 Base-Backbone interact. energy: 1.139 local terms energy: -90.236074 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -10.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -105.252757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.252757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.252757 (E_RNA) where: Base-Base interactions energy: -53.730 where: short stacking energy: -51.672 Base-Backbone interact. energy: -0.883 local terms energy: -50.640353 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -360.259131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.259131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.259131 (E_RNA) where: Base-Base interactions energy: -254.311 where: short stacking energy: -116.558 Base-Backbone interact. energy: 0.236 local terms energy: -106.184152 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -29.989 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: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -336.764351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.764351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.764351 (E_RNA) where: Base-Base interactions energy: -220.775 where: short stacking energy: -108.909 Base-Backbone interact. energy: 0.730 local terms energy: -116.719998 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -317.198451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.198451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.198451 (E_RNA) where: Base-Base interactions energy: -212.903 where: short stacking energy: -96.097 Base-Backbone interact. energy: -0.592 local terms energy: -103.703132 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -305.332017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.332017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.332017 (E_RNA) where: Base-Base interactions energy: -206.376 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.754 local terms energy: -98.201922 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -306.384335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.384335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.384335 (E_RNA) where: Base-Base interactions energy: -196.324 where: short stacking energy: -102.805 Base-Backbone interact. energy: -0.382 local terms energy: -109.677810 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -29.503 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: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -199.559387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.559387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.559387 (E_RNA) where: Base-Base interactions energy: -117.102 where: short stacking energy: -76.458 Base-Backbone interact. energy: -0.017 local terms energy: -82.441017 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -14.137 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: 25 Temperature: 1.200000 Total energy: -230.164617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.164617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.164617 (E_RNA) where: Base-Base interactions energy: -133.729 where: short stacking energy: -69.245 Base-Backbone interact. energy: -0.201 local terms energy: -96.234748 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -158.165453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.165453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.165453 (E_RNA) where: Base-Base interactions energy: -67.475 where: short stacking energy: -67.475 Base-Backbone interact. energy: -0.079 local terms energy: -90.611525 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -12.299 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: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -124.240485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.240485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.240485 (E_RNA) where: Base-Base interactions energy: -57.685 where: short stacking energy: -42.112 Base-Backbone interact. energy: 0.168 local terms energy: -66.723900 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -108.793906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.793906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.793906 (E_RNA) where: Base-Base interactions energy: -49.729 where: short stacking energy: -46.598 Base-Backbone interact. energy: -0.235 local terms energy: -58.829597 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -9.621 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: 0.174 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: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -366.950150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.950150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.950150 (E_RNA) where: Base-Base interactions energy: -249.219 where: short stacking energy: -118.679 Base-Backbone interact. energy: -0.103 local terms energy: -117.628133 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -314.665472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.665472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.665472 (E_RNA) where: Base-Base interactions energy: -213.252 where: short stacking energy: -87.622 Base-Backbone interact. energy: -0.182 local terms energy: -101.231465 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -15.105 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -320.006718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.006718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.006718 (E_RNA) where: Base-Base interactions energy: -207.333 where: short stacking energy: -104.077 Base-Backbone interact. energy: 0.567 local terms energy: -113.241154 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -315.553179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.553179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.553179 (E_RNA) where: Base-Base interactions energy: -211.966 where: short stacking energy: -97.040 Base-Backbone interact. energy: -0.089 local terms energy: -103.497891 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -28.996 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: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -306.323734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.323734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.323734 (E_RNA) where: Base-Base interactions energy: -200.804 where: short stacking energy: -98.939 Base-Backbone interact. energy: 0.041 local terms energy: -105.560795 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -186.733738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.733738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.733738 (E_RNA) where: Base-Base interactions energy: -101.679 where: short stacking energy: -56.709 Base-Backbone interact. energy: 0.541 local terms energy: -85.595783 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -232.166900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.166900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.166900 (E_RNA) where: Base-Base interactions energy: -131.738 where: short stacking energy: -65.345 Base-Backbone interact. energy: -0.309 local terms energy: -100.119555 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -144.858867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.858867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.858867 (E_RNA) where: Base-Base interactions energy: -59.149 where: short stacking energy: -59.149 Base-Backbone interact. energy: 0.825 local terms energy: -86.535229 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -11.018 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: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -132.486003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.486003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.486003 (E_RNA) where: Base-Base interactions energy: -52.981 where: short stacking energy: -37.645 Base-Backbone interact. energy: 1.099 local terms energy: -80.603247 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -1.868 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: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -104.083503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.083503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.083503 (E_RNA) where: Base-Base interactions energy: -34.608 where: short stacking energy: -30.719 Base-Backbone interact. energy: -0.260 local terms energy: -69.216057 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: 2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -376.717670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.717670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.717670 (E_RNA) where: Base-Base interactions energy: -256.120 where: short stacking energy: -123.902 Base-Backbone interact. energy: -0.001 local terms energy: -120.596247 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -37.518 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -318.681577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.681577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.681577 (E_RNA) where: Base-Base interactions energy: -206.338 where: short stacking energy: -95.413 Base-Backbone interact. energy: -0.398 local terms energy: -111.945163 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -326.174963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.174963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.174963 (E_RNA) where: Base-Base interactions energy: -206.234 where: short stacking energy: -105.844 Base-Backbone interact. energy: -0.394 local terms energy: -119.546847 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.565 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -311.690772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.690772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.690772 (E_RNA) where: Base-Base interactions energy: -206.491 where: short stacking energy: -98.088 Base-Backbone interact. energy: -0.223 local terms energy: -104.976548 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -17.077 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: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -302.980032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.980032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.980032 (E_RNA) where: Base-Base interactions energy: -203.588 where: short stacking energy: -87.923 Base-Backbone interact. energy: -0.205 local terms energy: -99.187346 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -238.217149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.217149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.217149 (E_RNA) where: Base-Base interactions energy: -152.978 where: short stacking energy: -75.258 Base-Backbone interact. energy: -0.259 local terms energy: -84.980180 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -192.716042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.716042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.716042 (E_RNA) where: Base-Base interactions energy: -98.893 where: short stacking energy: -60.126 Base-Backbone interact. energy: 0.956 local terms energy: -94.779216 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -14.991 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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -154.845007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.845007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.845007 (E_RNA) where: Base-Base interactions energy: -85.627 where: short stacking energy: -61.505 Base-Backbone interact. energy: 0.064 local terms energy: -69.282166 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -109.452980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.452980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.452980 (E_RNA) where: Base-Base interactions energy: -46.391 where: short stacking energy: -39.286 Base-Backbone interact. energy: -0.714 local terms energy: -62.348321 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: 0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -120.718780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.718780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.718780 (E_RNA) where: Base-Base interactions energy: -45.621 where: short stacking energy: -33.482 Base-Backbone interact. energy: -0.667 local terms energy: -74.430925 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: 0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -375.287033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.287033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.287033 (E_RNA) where: Base-Base interactions energy: -251.149 where: short stacking energy: -124.994 Base-Backbone interact. energy: -0.644 local terms energy: -123.493879 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -36.201 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: 28 Temperature: 0.950000 Total energy: -314.261691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.261691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.261691 (E_RNA) where: Base-Base interactions energy: -212.955 where: short stacking energy: -101.673 Base-Backbone interact. energy: -0.140 local terms energy: -101.167119 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -15.531 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -316.883647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.883647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.883647 (E_RNA) where: Base-Base interactions energy: -204.776 where: short stacking energy: -88.801 Base-Backbone interact. energy: -0.732 local terms energy: -111.375627 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -315.169484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.169484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.169484 (E_RNA) where: Base-Base interactions energy: -216.079 where: short stacking energy: -102.330 Base-Backbone interact. energy: -0.030 local terms energy: -99.059767 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -26.622 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: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -302.839785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.839785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.839785 (E_RNA) where: Base-Base interactions energy: -210.274 where: short stacking energy: -80.747 Base-Backbone interact. energy: 1.160 local terms energy: -93.726593 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -232.384374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.384374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.384374 (E_RNA) where: Base-Base interactions energy: -147.208 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.242 local terms energy: -84.934136 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -17.699 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: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -223.367789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.367789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.367789 (E_RNA) where: Base-Base interactions energy: -136.734 where: short stacking energy: -71.840 Base-Backbone interact. energy: -0.619 local terms energy: -86.015042 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -129.678621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.678621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.678621 (E_RNA) where: Base-Base interactions energy: -55.069 where: short stacking energy: -44.714 Base-Backbone interact. energy: -1.165 local terms energy: -73.444908 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -120.760799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.760799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.760799 (E_RNA) where: Base-Base interactions energy: -50.286 where: short stacking energy: -34.723 Base-Backbone interact. energy: -0.686 local terms energy: -69.788893 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: 1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -145.285921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.285921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.285921 (E_RNA) where: Base-Base interactions energy: -73.405 where: short stacking energy: -43.906 Base-Backbone interact. energy: -0.536 local terms energy: -71.344451 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -361.641686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.641686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.641686 (E_RNA) where: Base-Base interactions energy: -239.351 where: short stacking energy: -109.209 Base-Backbone interact. energy: -0.505 local terms energy: -121.785361 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -35.446 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -322.730838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.730838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.730838 (E_RNA) where: Base-Base interactions energy: -214.832 where: short stacking energy: -102.860 Base-Backbone interact. energy: -0.033 local terms energy: -107.865483 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -312.418077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.418077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.418077 (E_RNA) where: Base-Base interactions energy: -197.306 where: short stacking energy: -95.036 Base-Backbone interact. energy: -0.111 local terms energy: -115.000973 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -28.577 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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -338.169081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.169081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.169081 (E_RNA) where: Base-Base interactions energy: -224.213 where: short stacking energy: -101.604 Base-Backbone interact. energy: -0.033 local terms energy: -113.923244 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -307.543947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.543947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.543947 (E_RNA) where: Base-Base interactions energy: -208.854 where: short stacking energy: -102.807 Base-Backbone interact. energy: -0.100 local terms energy: -98.589902 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -236.984449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.984449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.984449 (E_RNA) where: Base-Base interactions energy: -147.193 where: short stacking energy: -64.682 Base-Backbone interact. energy: -2.088 local terms energy: -87.703256 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -220.767726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.767726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.767726 (E_RNA) where: Base-Base interactions energy: -134.616 where: short stacking energy: -72.015 Base-Backbone interact. energy: -0.387 local terms energy: -85.765500 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -17.465 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: 29 Temperature: 1.250000 Total energy: -133.148821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.148821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.148821 (E_RNA) where: Base-Base interactions energy: -65.155 where: short stacking energy: -62.918 Base-Backbone interact. energy: 0.500 local terms energy: -68.494498 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -135.890491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.890491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.890491 (E_RNA) where: Base-Base interactions energy: -60.757 where: short stacking energy: -50.245 Base-Backbone interact. energy: 0.088 local terms energy: -75.221949 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -111.189976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.189976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.189976 (E_RNA) where: Base-Base interactions energy: -45.312 where: short stacking energy: -45.312 Base-Backbone interact. energy: -0.611 local terms energy: -65.266967 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -8.622 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: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -331.256550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.256550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.256550 (E_RNA) where: Base-Base interactions energy: -224.718 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.093 local terms energy: -106.445784 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -365.061426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.061426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.061426 (E_RNA) where: Base-Base interactions energy: -244.478 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.255 local terms energy: -120.329216 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -340.066280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.066280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.066280 (E_RNA) where: Base-Base interactions energy: -224.873 where: short stacking energy: -99.935 Base-Backbone interact. energy: -1.356 local terms energy: -113.837289 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -28.546 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: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -292.297125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.297125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.297125 (E_RNA) where: Base-Base interactions energy: -187.787 where: short stacking energy: -97.380 Base-Backbone interact. energy: 0.046 local terms energy: -104.556399 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -308.637568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.637568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.637568 (E_RNA) where: Base-Base interactions energy: -210.427 where: short stacking energy: -95.352 Base-Backbone interact. energy: -0.057 local terms energy: -98.153568 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -242.006663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.006663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.006663 (E_RNA) where: Base-Base interactions energy: -153.083 where: short stacking energy: -68.554 Base-Backbone interact. energy: -0.405 local terms energy: -88.518602 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -13.969 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: 30 Temperature: 1.200000 Total energy: -224.110910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.110910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.110910 (E_RNA) where: Base-Base interactions energy: -135.695 where: short stacking energy: -70.250 Base-Backbone interact. energy: -0.224 local terms energy: -88.192541 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -134.534404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.534404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.534404 (E_RNA) where: Base-Base interactions energy: -54.637 where: short stacking energy: -50.374 Base-Backbone interact. energy: -0.153 local terms energy: -79.744315 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -11.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -122.927678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.927678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.927678 (E_RNA) where: Base-Base interactions energy: -48.139 where: short stacking energy: -35.484 Base-Backbone interact. energy: -0.111 local terms energy: -74.676981 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -137.765729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.765729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.765729 (E_RNA) where: Base-Base interactions energy: -66.142 where: short stacking energy: -37.078 Base-Backbone interact. energy: -0.618 local terms energy: -71.005970 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -1.452 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: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -336.571965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.571965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.571965 (E_RNA) where: Base-Base interactions energy: -217.682 where: short stacking energy: -102.639 Base-Backbone interact. energy: -0.129 local terms energy: -118.761468 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -20.390 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: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -364.399621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.399621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.399621 (E_RNA) where: Base-Base interactions energy: -245.339 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.094 local terms energy: -118.966856 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -333.824061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.824061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.824061 (E_RNA) where: Base-Base interactions energy: -226.193 where: short stacking energy: -99.391 Base-Backbone interact. energy: -0.047 local terms energy: -107.583567 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -323.392785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.392785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.392785 (E_RNA) where: Base-Base interactions energy: -206.841 where: short stacking energy: -98.785 Base-Backbone interact. energy: -1.074 local terms energy: -115.477271 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -298.490064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.490064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.490064 (E_RNA) where: Base-Base interactions energy: -189.427 where: short stacking energy: -99.254 Base-Backbone interact. energy: -0.069 local terms energy: -108.994061 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -244.068083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.068083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.068083 (E_RNA) where: Base-Base interactions energy: -150.034 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.312 local terms energy: -93.722103 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -210.754801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.754801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.754801 (E_RNA) where: Base-Base interactions energy: -118.614 where: short stacking energy: -62.470 Base-Backbone interact. energy: -0.065 local terms energy: -92.075977 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -9.540 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -139.267750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.267750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.267750 (E_RNA) where: Base-Base interactions energy: -69.658 where: short stacking energy: -46.489 Base-Backbone interact. energy: 1.792 local terms energy: -71.401553 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -150.634811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.634811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.634811 (E_RNA) where: Base-Base interactions energy: -78.116 where: short stacking energy: -41.266 Base-Backbone interact. energy: -0.310 local terms energy: -72.208996 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -3.516 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: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -162.107062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.107062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.107062 (E_RNA) where: Base-Base interactions energy: -84.464 where: short stacking energy: -41.251 Base-Backbone interact. energy: 0.558 local terms energy: -78.201790 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -375.430365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.430365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.430365 (E_RNA) where: Base-Base interactions energy: -242.863 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.053 local terms energy: -132.513780 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -328.175425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.175425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.175425 (E_RNA) where: Base-Base interactions energy: -217.869 where: short stacking energy: -102.792 Base-Backbone interact. energy: -0.246 local terms energy: -110.059675 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -26.069 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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -336.805733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.805733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.805733 (E_RNA) where: Base-Base interactions energy: -233.947 where: short stacking energy: -110.638 Base-Backbone interact. energy: -0.280 local terms energy: -102.578519 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -320.024649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.024649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.024649 (E_RNA) where: Base-Base interactions energy: -215.129 where: short stacking energy: -100.942 Base-Backbone interact. energy: -0.879 local terms energy: -104.017123 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -24.275 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -298.559172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.559172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.559172 (E_RNA) where: Base-Base interactions energy: -188.155 where: short stacking energy: -98.234 Base-Backbone interact. energy: -0.002 local terms energy: -110.402755 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -228.028564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.028564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.028564 (E_RNA) where: Base-Base interactions energy: -137.823 where: short stacking energy: -67.083 Base-Backbone interact. energy: -0.522 local terms energy: -89.683978 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -242.689789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.689789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.689789 (E_RNA) where: Base-Base interactions energy: -152.790 where: short stacking energy: -77.449 Base-Backbone interact. energy: 0.023 local terms energy: -89.922794 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -19.135 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -127.392222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.392222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.392222 (E_RNA) where: Base-Base interactions energy: -66.970 where: short stacking energy: -47.119 Base-Backbone interact. energy: 1.895 local terms energy: -62.317219 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: 0.368 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: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -169.539913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.539913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.539913 (E_RNA) where: Base-Base interactions energy: -88.941 where: short stacking energy: -54.337 Base-Backbone interact. energy: 0.023 local terms energy: -80.621208 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -115.933140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.933140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.933140 (E_RNA) where: Base-Base interactions energy: -50.639 where: short stacking energy: -49.829 Base-Backbone interact. energy: -0.197 local terms energy: -65.097382 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -383.709813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.709813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.709813 (E_RNA) where: Base-Base interactions energy: -264.441 where: short stacking energy: -118.746 Base-Backbone interact. energy: -0.007 local terms energy: -119.262548 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -37.890 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: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -340.759894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.759894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.759894 (E_RNA) where: Base-Base interactions energy: -227.939 where: short stacking energy: -98.722 Base-Backbone interact. energy: -0.235 local terms energy: -112.586120 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -316.869054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.869054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.869054 (E_RNA) where: Base-Base interactions energy: -210.766 where: short stacking energy: -91.325 Base-Backbone interact. energy: -0.197 local terms energy: -105.905373 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -16.462 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: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -314.020431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.020431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.020431 (E_RNA) where: Base-Base interactions energy: -212.385 where: short stacking energy: -90.180 Base-Backbone interact. energy: -1.118 local terms energy: -100.517339 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -27.654 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -271.067182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.067182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.067182 (E_RNA) where: Base-Base interactions energy: -169.232 where: short stacking energy: -89.998 Base-Backbone interact. energy: -0.026 local terms energy: -101.808928 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -238.962203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.962203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.962203 (E_RNA) where: Base-Base interactions energy: -139.385 where: short stacking energy: -76.707 Base-Backbone interact. energy: 0.653 local terms energy: -100.229483 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -18.029 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: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -186.210331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.210331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.210331 (E_RNA) where: Base-Base interactions energy: -102.139 where: short stacking energy: -66.753 Base-Backbone interact. energy: 0.121 local terms energy: -84.191815 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -13.491 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: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -194.135091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.135091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.135091 (E_RNA) where: Base-Base interactions energy: -108.717 where: short stacking energy: -64.859 Base-Backbone interact. energy: -0.176 local terms energy: -85.241552 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -17.612 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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -119.919415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.919415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.919415 (E_RNA) where: Base-Base interactions energy: -43.454 where: short stacking energy: -38.160 Base-Backbone interact. energy: -0.358 local terms energy: -76.107224 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -130.652463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.652463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.652463 (E_RNA) where: Base-Base interactions energy: -59.240 where: short stacking energy: -40.255 Base-Backbone interact. energy: -0.113 local terms energy: -71.299293 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -369.278642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.278642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.278642 (E_RNA) where: Base-Base interactions energy: -243.468 where: short stacking energy: -119.270 Base-Backbone interact. energy: -0.494 local terms energy: -125.316556 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -350.688087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.688087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.688087 (E_RNA) where: Base-Base interactions energy: -238.131 where: short stacking energy: -101.970 Base-Backbone interact. energy: 0.040 local terms energy: -112.596165 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -313.478895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.478895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.478895 (E_RNA) where: Base-Base interactions energy: -193.756 where: short stacking energy: -97.478 Base-Backbone interact. energy: -0.003 local terms energy: -119.720293 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -19.100 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: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -321.744508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.744508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.744508 (E_RNA) where: Base-Base interactions energy: -215.774 where: short stacking energy: -95.368 Base-Backbone interact. energy: -0.125 local terms energy: -105.844916 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -269.555066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.555066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.555066 (E_RNA) where: Base-Base interactions energy: -170.193 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.378 local terms energy: -98.984200 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -6.279 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: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -232.366418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.366418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.366418 (E_RNA) where: Base-Base interactions energy: -147.290 where: short stacking energy: -62.051 Base-Backbone interact. energy: 0.144 local terms energy: -85.220268 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -187.881177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.881177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.881177 (E_RNA) where: Base-Base interactions energy: -109.259 where: short stacking energy: -68.095 Base-Backbone interact. energy: -0.184 local terms energy: -78.438249 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -192.794763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.794763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.794763 (E_RNA) where: Base-Base interactions energy: -105.973 where: short stacking energy: -66.410 Base-Backbone interact. energy: 0.391 local terms energy: -87.213226 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -118.154780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.154780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.154780 (E_RNA) where: Base-Base interactions energy: -49.700 where: short stacking energy: -49.700 Base-Backbone interact. energy: 1.909 local terms energy: -70.363764 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -6.636 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: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -109.296742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.296742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.296742 (E_RNA) where: Base-Base interactions energy: -51.419 where: short stacking energy: -45.755 Base-Backbone interact. energy: -1.270 local terms energy: -56.607434 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: 2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -368.939917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.939917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.939917 (E_RNA) where: Base-Base interactions energy: -246.970 where: short stacking energy: -115.271 Base-Backbone interact. energy: -0.564 local terms energy: -121.405886 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -328.047626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.047626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.047626 (E_RNA) where: Base-Base interactions energy: -201.865 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.001 local terms energy: -126.181281 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -33.082 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: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -346.900046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.900046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.900046 (E_RNA) where: Base-Base interactions energy: -237.038 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.082 local terms energy: -109.780204 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -308.856443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.856443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.856443 (E_RNA) where: Base-Base interactions energy: -200.311 where: short stacking energy: -91.203 Base-Backbone interact. energy: -0.236 local terms energy: -108.309763 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -20.837 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -275.666290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.666290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.666290 (E_RNA) where: Base-Base interactions energy: -177.021 where: short stacking energy: -88.429 Base-Backbone interact. energy: -0.108 local terms energy: -98.536963 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -218.583178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.583178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.583178 (E_RNA) where: Base-Base interactions energy: -128.321 where: short stacking energy: -92.518 Base-Backbone interact. energy: -0.138 local terms energy: -90.123766 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -215.584440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.584440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.584440 (E_RNA) where: Base-Base interactions energy: -124.443 where: short stacking energy: -63.805 Base-Backbone interact. energy: -0.225 local terms energy: -90.916664 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -179.068008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.068008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.068008 (E_RNA) where: Base-Base interactions energy: -106.283 where: short stacking energy: -59.051 Base-Backbone interact. energy: -0.046 local terms energy: -72.739076 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -125.416319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.416319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.416319 (E_RNA) where: Base-Base interactions energy: -58.671 where: short stacking energy: -43.593 Base-Backbone interact. energy: -0.130 local terms energy: -66.615297 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -112.291863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.291863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.291863 (E_RNA) where: Base-Base interactions energy: -47.051 where: short stacking energy: -43.321 Base-Backbone interact. energy: -0.302 local terms energy: -64.938367 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -4.227 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -371.289071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.289071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.289071 (E_RNA) where: Base-Base interactions energy: -254.852 where: short stacking energy: -118.334 Base-Backbone interact. energy: -0.290 local terms energy: -116.147050 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -38.772 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -314.357366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.357366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.357366 (E_RNA) where: Base-Base interactions energy: -195.652 where: short stacking energy: -99.543 Base-Backbone interact. energy: -0.328 local terms energy: -118.377211 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -348.734781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.734781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.734781 (E_RNA) where: Base-Base interactions energy: -233.510 where: short stacking energy: -106.401 Base-Backbone interact. energy: -0.022 local terms energy: -115.202775 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -319.302656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.302656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.302656 (E_RNA) where: Base-Base interactions energy: -205.280 where: short stacking energy: -101.523 Base-Backbone interact. energy: 1.471 local terms energy: -115.493558 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -16.019 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -272.325316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.325316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.325316 (E_RNA) where: Base-Base interactions energy: -165.459 where: short stacking energy: -84.147 Base-Backbone interact. energy: -0.039 local terms energy: -106.826838 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -202.604689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.604689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.604689 (E_RNA) where: Base-Base interactions energy: -108.421 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.547 local terms energy: -93.637001 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -221.041399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.041399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.041399 (E_RNA) where: Base-Base interactions energy: -127.130 where: short stacking energy: -74.030 Base-Backbone interact. energy: -0.163 local terms energy: -93.748018 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -219.915044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.915044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.915044 (E_RNA) where: Base-Base interactions energy: -124.007 where: short stacking energy: -66.043 Base-Backbone interact. energy: -0.213 local terms energy: -95.695072 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -121.246868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.246868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.246868 (E_RNA) where: Base-Base interactions energy: -59.456 where: short stacking energy: -48.815 Base-Backbone interact. energy: -0.328 local terms energy: -61.462579 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -2.743 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -111.446102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.446102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.446102 (E_RNA) where: Base-Base interactions energy: -39.620 where: short stacking energy: -38.490 Base-Backbone interact. energy: -0.449 local terms energy: -71.376896 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -366.918882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.918882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.918882 (E_RNA) where: Base-Base interactions energy: -241.961 where: short stacking energy: -114.680 Base-Backbone interact. energy: -0.812 local terms energy: -124.145570 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -346.674870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.674870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.674870 (E_RNA) where: Base-Base interactions energy: -234.855 where: short stacking energy: -99.479 Base-Backbone interact. energy: -1.181 local terms energy: -110.639082 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -303.027887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.027887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.027887 (E_RNA) where: Base-Base interactions energy: -197.041 where: short stacking energy: -95.529 Base-Backbone interact. energy: -0.552 local terms energy: -105.434699 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -290.813596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.813596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.813596 (E_RNA) where: Base-Base interactions energy: -178.050 where: short stacking energy: -97.389 Base-Backbone interact. energy: 0.375 local terms energy: -113.138542 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -26.205 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: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -313.943816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.943816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.943816 (E_RNA) where: Base-Base interactions energy: -204.536 where: short stacking energy: -98.437 Base-Backbone interact. energy: -0.199 local terms energy: -109.208734 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -226.971308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.971308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.971308 (E_RNA) where: Base-Base interactions energy: -129.587 where: short stacking energy: -65.628 Base-Backbone interact. energy: 0.261 local terms energy: -97.645494 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -16.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -203.837827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.837827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.837827 (E_RNA) where: Base-Base interactions energy: -108.475 where: short stacking energy: -77.065 Base-Backbone interact. energy: -0.081 local terms energy: -95.281948 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -190.977542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.977542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.977542 (E_RNA) where: Base-Base interactions energy: -100.228 where: short stacking energy: -65.126 Base-Backbone interact. energy: 1.409 local terms energy: -92.158475 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -9.470 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: 37 Temperature: 1.300000 Total energy: -120.494398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.494398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.494398 (E_RNA) where: Base-Base interactions energy: -44.587 where: short stacking energy: -38.359 Base-Backbone interact. energy: -0.341 local terms energy: -75.566659 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -152.504437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.504437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.504437 (E_RNA) where: Base-Base interactions energy: -83.746 where: short stacking energy: -38.239 Base-Backbone interact. energy: -0.502 local terms energy: -68.256813 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -373.994098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.994098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.994098 (E_RNA) where: Base-Base interactions energy: -253.716 where: short stacking energy: -121.463 Base-Backbone interact. energy: -0.091 local terms energy: -120.186554 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -36.973 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -350.958781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.958781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.958781 (E_RNA) where: Base-Base interactions energy: -232.989 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.314 local terms energy: -117.655228 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -319.541508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.541508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.541508 (E_RNA) where: Base-Base interactions energy: -202.110 where: short stacking energy: -103.040 Base-Backbone interact. energy: 1.212 local terms energy: -118.643373 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -30.482 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: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -271.601029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.601029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.601029 (E_RNA) where: Base-Base interactions energy: -175.258 where: short stacking energy: -92.035 Base-Backbone interact. energy: -0.508 local terms energy: -95.835435 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -302.311187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.311187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.311187 (E_RNA) where: Base-Base interactions energy: -207.709 where: short stacking energy: -94.973 Base-Backbone interact. energy: -0.793 local terms energy: -93.808595 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -18.905 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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -243.920319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.920319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.920319 (E_RNA) where: Base-Base interactions energy: -156.778 where: short stacking energy: -77.009 Base-Backbone interact. energy: -0.257 local terms energy: -86.885708 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -202.226080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.226080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.226080 (E_RNA) where: Base-Base interactions energy: -119.303 where: short stacking energy: -76.514 Base-Backbone interact. energy: -0.382 local terms energy: -82.541775 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -187.063007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.063007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.063007 (E_RNA) where: Base-Base interactions energy: -103.916 where: short stacking energy: -60.849 Base-Backbone interact. energy: -0.188 local terms energy: -82.958916 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -192.873790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.873790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.873790 (E_RNA) where: Base-Base interactions energy: -113.808 where: short stacking energy: -62.858 Base-Backbone interact. energy: -0.234 local terms energy: -78.831316 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -121.292456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.292456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.292456 (E_RNA) where: Base-Base interactions energy: -43.523 where: short stacking energy: -40.526 Base-Backbone interact. energy: -0.023 local terms energy: -77.745939 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -378.442032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.442032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.442032 (E_RNA) where: Base-Base interactions energy: -252.524 where: short stacking energy: -113.436 Base-Backbone interact. energy: -0.032 local terms energy: -125.885744 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -37.898 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: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -335.796773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.796773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.796773 (E_RNA) where: Base-Base interactions energy: -214.637 where: short stacking energy: -113.172 Base-Backbone interact. energy: -0.034 local terms energy: -121.125511 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -327.982664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.982664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.982664 (E_RNA) where: Base-Base interactions energy: -221.296 where: short stacking energy: -96.982 Base-Backbone interact. energy: -0.135 local terms energy: -106.552188 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -315.610674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.610674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.610674 (E_RNA) where: Base-Base interactions energy: -201.101 where: short stacking energy: -97.464 Base-Backbone interact. energy: -0.569 local terms energy: -113.940845 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -274.377095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.377095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.377095 (E_RNA) where: Base-Base interactions energy: -163.689 where: short stacking energy: -84.624 Base-Backbone interact. energy: -0.008 local terms energy: -110.679828 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -18.953 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: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -235.970182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.970182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.970182 (E_RNA) where: Base-Base interactions energy: -145.970 where: short stacking energy: -68.712 Base-Backbone interact. energy: -0.244 local terms energy: -89.756502 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -209.857798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.857798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.857798 (E_RNA) where: Base-Base interactions energy: -119.650 where: short stacking energy: -63.979 Base-Backbone interact. energy: 0.691 local terms energy: -90.898532 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -200.710415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.710415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.710415 (E_RNA) where: Base-Base interactions energy: -126.257 where: short stacking energy: -53.853 Base-Backbone interact. energy: 2.048 local terms energy: -76.501870 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -4.782 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: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -187.281713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.281713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.281713 (E_RNA) where: Base-Base interactions energy: -103.996 where: short stacking energy: -52.134 Base-Backbone interact. energy: 0.188 local terms energy: -83.473305 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -10.645 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -120.236310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.236310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.236310 (E_RNA) where: Base-Base interactions energy: -47.637 where: short stacking energy: -43.253 Base-Backbone interact. energy: -0.296 local terms energy: -72.303320 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: 1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -372.068711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.068711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.068711 (E_RNA) where: Base-Base interactions energy: -249.810 where: short stacking energy: -119.378 Base-Backbone interact. energy: -0.019 local terms energy: -122.239869 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -36.852 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: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -326.422454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.422454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.422454 (E_RNA) where: Base-Base interactions energy: -208.677 where: short stacking energy: -108.544 Base-Backbone interact. energy: -0.571 local terms energy: -117.174058 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -318.576838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.576838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.576838 (E_RNA) where: Base-Base interactions energy: -203.996 where: short stacking energy: -98.882 Base-Backbone interact. energy: 0.258 local terms energy: -114.838820 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -330.694675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.694675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.694675 (E_RNA) where: Base-Base interactions energy: -227.703 where: short stacking energy: -99.758 Base-Backbone interact. energy: -0.083 local terms energy: -102.908720 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -262.145997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.145997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.145997 (E_RNA) where: Base-Base interactions energy: -175.432 where: short stacking energy: -80.097 Base-Backbone interact. energy: 0.406 local terms energy: -87.120733 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -234.531001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.531001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.531001 (E_RNA) where: Base-Base interactions energy: -146.669 where: short stacking energy: -67.084 Base-Backbone interact. energy: -0.371 local terms energy: -87.490922 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -9.499 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -221.839800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.839800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.839800 (E_RNA) where: Base-Base interactions energy: -129.490 where: short stacking energy: -66.094 Base-Backbone interact. energy: -0.334 local terms energy: -92.016481 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -173.983239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.983239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.983239 (E_RNA) where: Base-Base interactions energy: -97.038 where: short stacking energy: -53.101 Base-Backbone interact. energy: 2.849 local terms energy: -79.794467 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -168.824191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.824191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.824191 (E_RNA) where: Base-Base interactions energy: -81.887 where: short stacking energy: -46.833 Base-Backbone interact. energy: -0.614 local terms energy: -86.323739 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -10.215 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -117.269296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.269296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.269296 (E_RNA) where: Base-Base interactions energy: -43.808 where: short stacking energy: -39.848 Base-Backbone interact. energy: -0.128 local terms energy: -73.333264 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -2.542 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: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -373.433853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.433853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.433853 (E_RNA) where: Base-Base interactions energy: -251.099 where: short stacking energy: -118.056 Base-Backbone interact. energy: -0.139 local terms energy: -122.196174 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -339.927149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.927149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.927149 (E_RNA) where: Base-Base interactions energy: -217.793 where: short stacking energy: -100.800 Base-Backbone interact. energy: -0.589 local terms energy: -121.544806 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -314.922078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.922078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.922078 (E_RNA) where: Base-Base interactions energy: -207.381 where: short stacking energy: -112.479 Base-Backbone interact. energy: -0.014 local terms energy: -107.526905 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -29.182 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: 41 Temperature: 1.050000 Total energy: -331.021276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.021276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.021276 (E_RNA) where: Base-Base interactions energy: -224.313 where: short stacking energy: -103.445 Base-Backbone interact. energy: -0.158 local terms energy: -106.549835 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -270.623329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.623329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.623329 (E_RNA) where: Base-Base interactions energy: -173.723 where: short stacking energy: -97.313 Base-Backbone interact. energy: -0.329 local terms energy: -96.572185 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -23.175 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: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -232.199212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.199212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.199212 (E_RNA) where: Base-Base interactions energy: -135.533 where: short stacking energy: -71.370 Base-Backbone interact. energy: -0.264 local terms energy: -96.402732 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -244.918443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.918443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.918443 (E_RNA) where: Base-Base interactions energy: -153.708 where: short stacking energy: -79.439 Base-Backbone interact. energy: -0.090 local terms energy: -91.119865 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -177.232042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.232042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.232042 (E_RNA) where: Base-Base interactions energy: -95.346 where: short stacking energy: -63.242 Base-Backbone interact. energy: 0.729 local terms energy: -82.614599 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -220.853790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.853790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.853790 (E_RNA) where: Base-Base interactions energy: -140.240 where: short stacking energy: -66.613 Base-Backbone interact. energy: 0.613 local terms energy: -81.226358 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -11.690 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: 41 Temperature: 1.350000 Total energy: -112.694457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.694457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.694457 (E_RNA) where: Base-Base interactions energy: -40.058 where: short stacking energy: -40.058 Base-Backbone interact. energy: 1.731 local terms energy: -74.366868 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -362.799991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.799991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.799991 (E_RNA) where: Base-Base interactions energy: -240.728 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.249 local terms energy: -121.823042 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -332.682903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.682903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.682903 (E_RNA) where: Base-Base interactions energy: -219.767 where: short stacking energy: -100.477 Base-Backbone interact. energy: 0.310 local terms energy: -113.226426 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -329.329003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.329003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.329003 (E_RNA) where: Base-Base interactions energy: -222.483 where: short stacking energy: -85.957 Base-Backbone interact. energy: 0.285 local terms energy: -107.131071 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -313.209786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.209786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.209786 (E_RNA) where: Base-Base interactions energy: -207.327 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.737 local terms energy: -105.145511 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -273.721862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.721862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.721862 (E_RNA) where: Base-Base interactions energy: -165.562 where: short stacking energy: -84.936 Base-Backbone interact. energy: -0.132 local terms energy: -108.027869 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -224.139570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.139570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.139570 (E_RNA) where: Base-Base interactions energy: -131.200 where: short stacking energy: -69.638 Base-Backbone interact. energy: -0.497 local terms energy: -92.442773 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -16.429 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: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -242.471882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.471882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.471882 (E_RNA) where: Base-Base interactions energy: -152.167 where: short stacking energy: -65.665 Base-Backbone interact. energy: 0.254 local terms energy: -90.558570 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -9.561 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: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -174.065210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.065210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.065210 (E_RNA) where: Base-Base interactions energy: -93.888 where: short stacking energy: -65.840 Base-Backbone interact. energy: -0.079 local terms energy: -80.098237 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -12.590 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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -137.922754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.922754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.922754 (E_RNA) where: Base-Base interactions energy: -51.664 where: short stacking energy: -51.664 Base-Backbone interact. energy: -0.303 local terms energy: -85.955464 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -14.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -165.653381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.653381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.653381 (E_RNA) where: Base-Base interactions energy: -87.993 where: short stacking energy: -34.168 Base-Backbone interact. energy: -0.629 local terms energy: -77.031826 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -368.629262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.629262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.629262 (E_RNA) where: Base-Base interactions energy: -244.282 where: short stacking energy: -114.569 Base-Backbone interact. energy: -0.555 local terms energy: -123.792103 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -325.865635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.865635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.865635 (E_RNA) where: Base-Base interactions energy: -213.721 where: short stacking energy: -102.697 Base-Backbone interact. energy: -0.296 local terms energy: -111.848660 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -327.640058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.640058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.640058 (E_RNA) where: Base-Base interactions energy: -218.160 where: short stacking energy: -91.886 Base-Backbone interact. energy: 1.860 local terms energy: -111.339159 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -282.632398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.632398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.632398 (E_RNA) where: Base-Base interactions energy: -173.314 where: short stacking energy: -89.062 Base-Backbone interact. energy: -0.141 local terms energy: -109.177509 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -291.468927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.468927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.468927 (E_RNA) where: Base-Base interactions energy: -186.400 where: short stacking energy: -95.763 Base-Backbone interact. energy: -0.173 local terms energy: -104.896253 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -275.856796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.856796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.856796 (E_RNA) where: Base-Base interactions energy: -189.441 where: short stacking energy: -77.315 Base-Backbone interact. energy: -0.088 local terms energy: -86.327802 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -15.706 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: 43 Temperature: 1.200000 Total energy: -199.106666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.106666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.106666 (E_RNA) where: Base-Base interactions energy: -130.399 where: short stacking energy: -61.959 Base-Backbone interact. energy: -1.412 local terms energy: -67.296268 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -9.291 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -122.695872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.695872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.695872 (E_RNA) where: Base-Base interactions energy: -56.326 where: short stacking energy: -48.985 Base-Backbone interact. energy: -0.733 local terms energy: -65.636277 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -128.862303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.862303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.862303 (E_RNA) where: Base-Base interactions energy: -57.920 where: short stacking energy: -48.529 Base-Backbone interact. energy: -0.223 local terms energy: -70.718808 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -0.331 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: 43 Temperature: 1.350000 Total energy: -122.900717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.900717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.900717 (E_RNA) where: Base-Base interactions energy: -51.758 where: short stacking energy: -49.428 Base-Backbone interact. energy: -0.527 local terms energy: -70.616013 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -380.130674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.130674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.130674 (E_RNA) where: Base-Base interactions energy: -252.526 where: short stacking energy: -123.581 Base-Backbone interact. energy: -0.012 local terms energy: -127.592729 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -331.469515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.469515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.469515 (E_RNA) where: Base-Base interactions energy: -218.013 where: short stacking energy: -97.219 Base-Backbone interact. energy: -0.354 local terms energy: -113.102798 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -334.873685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.873685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.873685 (E_RNA) where: Base-Base interactions energy: -229.268 where: short stacking energy: -103.468 Base-Backbone interact. energy: 0.310 local terms energy: -105.915814 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -24.288 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: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -320.351754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.351754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.351754 (E_RNA) where: Base-Base interactions energy: -204.520 where: short stacking energy: -107.530 Base-Backbone interact. energy: -0.093 local terms energy: -115.739250 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -301.694078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.694078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.694078 (E_RNA) where: Base-Base interactions energy: -200.671 where: short stacking energy: -84.615 Base-Backbone interact. energy: -1.690 local terms energy: -99.332612 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -303.756219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.756219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.756219 (E_RNA) where: Base-Base interactions energy: -200.033 where: short stacking energy: -101.516 Base-Backbone interact. energy: -1.735 local terms energy: -101.987953 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -16.972 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: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -210.302567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.302567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.302567 (E_RNA) where: Base-Base interactions energy: -131.978 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.716 local terms energy: -77.609175 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -12.796 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: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -154.817333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.817333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.817333 (E_RNA) where: Base-Base interactions energy: -95.335 where: short stacking energy: -63.661 Base-Backbone interact. energy: -0.507 local terms energy: -58.975503 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: 0.320 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -131.664328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.664328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.664328 (E_RNA) where: Base-Base interactions energy: -67.760 where: short stacking energy: -43.291 Base-Backbone interact. energy: -0.452 local terms energy: -63.452294 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -7.030 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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -117.588731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.588731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.588731 (E_RNA) where: Base-Base interactions energy: -45.872 where: short stacking energy: -40.319 Base-Backbone interact. energy: -1.905 local terms energy: -69.810918 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -368.631585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.631585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.631585 (E_RNA) where: Base-Base interactions energy: -246.142 where: short stacking energy: -111.503 Base-Backbone interact. energy: -0.140 local terms energy: -122.349418 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -330.978681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.978681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.978681 (E_RNA) where: Base-Base interactions energy: -219.776 where: short stacking energy: -104.717 Base-Backbone interact. energy: -0.703 local terms energy: -110.499989 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -341.814823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.814823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.814823 (E_RNA) where: Base-Base interactions energy: -235.716 where: short stacking energy: -107.891 Base-Backbone interact. energy: -0.222 local terms energy: -105.877462 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -338.295368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.295368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.295368 (E_RNA) where: Base-Base interactions energy: -230.498 where: short stacking energy: -85.163 Base-Backbone interact. energy: -0.193 local terms energy: -107.604744 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -303.717197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.717197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.717197 (E_RNA) where: Base-Base interactions energy: -191.768 where: short stacking energy: -94.649 Base-Backbone interact. energy: 0.716 local terms energy: -112.665673 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -274.944149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.944149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.944149 (E_RNA) where: Base-Base interactions energy: -178.436 where: short stacking energy: -86.760 Base-Backbone interact. energy: 2.063 local terms energy: -98.571098 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -219.808154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.808154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.808154 (E_RNA) where: Base-Base interactions energy: -127.458 where: short stacking energy: -66.397 Base-Backbone interact. energy: -0.048 local terms energy: -92.302167 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -167.662852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.662852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.662852 (E_RNA) where: Base-Base interactions energy: -85.700 where: short stacking energy: -57.120 Base-Backbone interact. energy: -0.187 local terms energy: -81.775156 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -9.147 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: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -158.533095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.533095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.533095 (E_RNA) where: Base-Base interactions energy: -79.608 where: short stacking energy: -44.701 Base-Backbone interact. energy: -1.122 local terms energy: -77.802833 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -104.583322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.583322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.583322 (E_RNA) where: Base-Base interactions energy: -37.424 where: short stacking energy: -29.320 Base-Backbone interact. energy: -0.982 local terms energy: -66.177184 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -373.564369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.564369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.564369 (E_RNA) where: Base-Base interactions energy: -244.288 where: short stacking energy: -117.451 Base-Backbone interact. energy: -0.004 local terms energy: -129.272489 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -37.804 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -333.201563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.201563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.201563 (E_RNA) where: Base-Base interactions energy: -224.504 where: short stacking energy: -104.018 Base-Backbone interact. energy: 0.134 local terms energy: -108.832341 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -25.611 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -365.260052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.260052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.260052 (E_RNA) where: Base-Base interactions energy: -252.274 where: short stacking energy: -97.277 Base-Backbone interact. energy: -1.088 local terms energy: -111.898136 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -17.912 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: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -346.654723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.654723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.654723 (E_RNA) where: Base-Base interactions energy: -223.499 where: short stacking energy: -98.702 Base-Backbone interact. energy: -0.766 local terms energy: -122.389909 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -314.493885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.493885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.493885 (E_RNA) where: Base-Base interactions energy: -198.924 where: short stacking energy: -102.823 Base-Backbone interact. energy: -0.265 local terms energy: -115.304947 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -33.227 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: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -292.943449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.943449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.943449 (E_RNA) where: Base-Base interactions energy: -198.160 where: short stacking energy: -95.449 Base-Backbone interact. energy: -0.174 local terms energy: -94.609836 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -10.793 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -17.217 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: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -209.117237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.117237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.117237 (E_RNA) where: Base-Base interactions energy: -133.451 where: short stacking energy: -67.289 Base-Backbone interact. energy: -0.220 local terms energy: -75.445508 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -10.860 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: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -173.394558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.394558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.394558 (E_RNA) where: Base-Base interactions energy: -103.901 where: short stacking energy: -40.333 Base-Backbone interact. energy: -1.277 local terms energy: -68.216977 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -9.998 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -125.266668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.266668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.266668 (E_RNA) where: Base-Base interactions energy: -61.237 where: short stacking energy: -57.765 Base-Backbone interact. energy: -0.276 local terms energy: -63.753798 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -114.883281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.883281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.883281 (E_RNA) where: Base-Base interactions energy: -42.421 where: short stacking energy: -40.635 Base-Backbone interact. energy: 0.676 local terms energy: -73.138512 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -4.719 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: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -368.877762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.877762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.877762 (E_RNA) where: Base-Base interactions energy: -245.393 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.602 local terms energy: -122.882579 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -369.995675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.995675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.995675 (E_RNA) where: Base-Base interactions energy: -255.799 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.387 local terms energy: -113.809937 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -333.347327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.347327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.347327 (E_RNA) where: Base-Base interactions energy: -221.428 where: short stacking energy: -107.806 Base-Backbone interact. energy: -0.424 local terms energy: -111.495406 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -26.060 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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -340.822077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.822077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.822077 (E_RNA) where: Base-Base interactions energy: -230.922 where: short stacking energy: -104.950 Base-Backbone interact. energy: -0.028 local terms energy: -109.871293 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -36.575 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: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -291.399582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.399582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.399582 (E_RNA) where: Base-Base interactions energy: -187.089 where: short stacking energy: -93.551 Base-Backbone interact. energy: -0.191 local terms energy: -104.119611 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -273.652108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.652108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.652108 (E_RNA) where: Base-Base interactions energy: -172.408 where: short stacking energy: -84.616 Base-Backbone interact. energy: -0.253 local terms energy: -100.991306 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -198.762434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.762434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.762434 (E_RNA) where: Base-Base interactions energy: -115.822 where: short stacking energy: -54.403 Base-Backbone interact. energy: 0.215 local terms energy: -83.156375 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -8.716 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: 47 Temperature: 1.250000 Total energy: -144.088003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.088003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.088003 (E_RNA) where: Base-Base interactions energy: -72.535 where: short stacking energy: -50.787 Base-Backbone interact. energy: -0.357 local terms energy: -71.196076 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -4.971 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: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -164.797384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.797384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.797384 (E_RNA) where: Base-Base interactions energy: -90.494 where: short stacking energy: -57.996 Base-Backbone interact. energy: 0.166 local terms energy: -74.468949 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -114.749125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.749125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.749125 (E_RNA) where: Base-Base interactions energy: -42.743 where: short stacking energy: -32.475 Base-Backbone interact. energy: -0.248 local terms energy: -71.758443 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -377.491215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.491215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.491215 (E_RNA) where: Base-Base interactions energy: -260.128 where: short stacking energy: -106.466 Base-Backbone interact. energy: -0.301 local terms energy: -117.062241 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -371.495687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.495687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.495687 (E_RNA) where: Base-Base interactions energy: -250.557 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.659 local terms energy: -120.279106 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -337.590997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.590997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.590997 (E_RNA) where: Base-Base interactions energy: -217.458 where: short stacking energy: -99.647 Base-Backbone interact. energy: -0.145 local terms energy: -119.987604 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -20.868 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -322.864403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.864403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.864403 (E_RNA) where: Base-Base interactions energy: -218.489 where: short stacking energy: -91.443 Base-Backbone interact. energy: -0.073 local terms energy: -104.302477 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -302.821379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.821379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.821379 (E_RNA) where: Base-Base interactions energy: -199.554 where: short stacking energy: -100.767 Base-Backbone interact. energy: -0.026 local terms energy: -103.241369 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -266.171838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.171838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.171838 (E_RNA) where: Base-Base interactions energy: -164.828 where: short stacking energy: -76.845 Base-Backbone interact. energy: 0.871 local terms energy: -102.215353 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -238.807608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.807608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.807608 (E_RNA) where: Base-Base interactions energy: -147.095 where: short stacking energy: -69.832 Base-Backbone interact. energy: -0.155 local terms energy: -91.557907 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -15.504 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: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -143.114405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.114405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.114405 (E_RNA) where: Base-Base interactions energy: -73.201 where: short stacking energy: -44.101 Base-Backbone interact. energy: -0.380 local terms energy: -69.533310 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -4.255 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: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -130.856658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.856658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.856658 (E_RNA) where: Base-Base interactions energy: -50.188 where: short stacking energy: -48.714 Base-Backbone interact. energy: -0.384 local terms energy: -80.284630 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -117.031030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.031030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.031030 (E_RNA) where: Base-Base interactions energy: -47.733 where: short stacking energy: -37.189 Base-Backbone interact. energy: -0.148 local terms energy: -69.149942 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -380.466743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.466743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.466743 (E_RNA) where: Base-Base interactions energy: -254.786 where: short stacking energy: -96.737 Base-Backbone interact. energy: -1.412 local terms energy: -124.268778 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -29.193 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -349.598105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.598105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.598105 (E_RNA) where: Base-Base interactions energy: -227.397 where: short stacking energy: -107.345 Base-Backbone interact. energy: 0.182 local terms energy: -122.383193 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -34.786 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -332.967241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.967241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.967241 (E_RNA) where: Base-Base interactions energy: -230.712 where: short stacking energy: -95.332 Base-Backbone interact. energy: 3.452 local terms energy: -105.707085 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -22.824 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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -331.887560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.887560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.887560 (E_RNA) where: Base-Base interactions energy: -220.686 where: short stacking energy: -94.181 Base-Backbone interact. energy: -0.763 local terms energy: -110.438064 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -284.578001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.578001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.578001 (E_RNA) where: Base-Base interactions energy: -178.852 where: short stacking energy: -78.614 Base-Backbone interact. energy: -0.060 local terms energy: -105.665322 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -276.562269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.562269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.562269 (E_RNA) where: Base-Base interactions energy: -182.888 where: short stacking energy: -83.667 Base-Backbone interact. energy: -0.203 local terms energy: -93.471472 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -19.968 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: 49 Temperature: 1.200000 Total energy: -233.485647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.485647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.485647 (E_RNA) where: Base-Base interactions energy: -141.451 where: short stacking energy: -68.602 Base-Backbone interact. energy: -0.155 local terms energy: -91.879706 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -135.538089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.538089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.538089 (E_RNA) where: Base-Base interactions energy: -57.463 where: short stacking energy: -50.595 Base-Backbone interact. energy: 1.044 local terms energy: -79.119005 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -10.624 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: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -136.542870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.542870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.542870 (E_RNA) where: Base-Base interactions energy: -51.971 where: short stacking energy: -44.233 Base-Backbone interact. energy: -0.419 local terms energy: -84.153206 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -10.036 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: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -122.124890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.124890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.124890 (E_RNA) where: Base-Base interactions energy: -48.231 where: short stacking energy: -48.142 Base-Backbone interact. energy: -0.352 local terms energy: -73.541812 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -365.499734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.499734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.499734 (E_RNA) where: Base-Base interactions energy: -251.228 where: short stacking energy: -124.730 Base-Backbone interact. energy: -0.096 local terms energy: -114.175374 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -35.053 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: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -374.721014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.721014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.721014 (E_RNA) where: Base-Base interactions energy: -259.531 where: short stacking energy: -102.431 Base-Backbone interact. energy: -0.141 local terms energy: -115.049662 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -326.192467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.192467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.192467 (E_RNA) where: Base-Base interactions energy: -220.710 where: short stacking energy: -92.890 Base-Backbone interact. energy: -0.855 local terms energy: -104.627847 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -15.416 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: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -328.396567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.396567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.396567 (E_RNA) where: Base-Base interactions energy: -209.154 where: short stacking energy: -94.301 Base-Backbone interact. energy: -0.060 local terms energy: -119.181651 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -287.348568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.348568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.348568 (E_RNA) where: Base-Base interactions energy: -184.142 where: short stacking energy: -87.216 Base-Backbone interact. energy: -0.344 local terms energy: -102.862777 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -18.062 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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -273.744857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.744857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.744857 (E_RNA) where: Base-Base interactions energy: -169.237 where: short stacking energy: -83.741 Base-Backbone interact. energy: -1.625 local terms energy: -102.883396 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -209.814548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.814548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.814548 (E_RNA) where: Base-Base interactions energy: -128.075 where: short stacking energy: -67.840 Base-Backbone interact. energy: -0.189 local terms energy: -81.549682 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -9.149 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: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -136.105386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.105386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.105386 (E_RNA) where: Base-Base interactions energy: -61.503 where: short stacking energy: -42.317 Base-Backbone interact. energy: -0.312 local terms energy: -74.290341 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -125.456016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.456016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.456016 (E_RNA) where: Base-Base interactions energy: -58.031 where: short stacking energy: -54.080 Base-Backbone interact. energy: 0.041 local terms energy: -67.466132 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -152.374978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.374978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.374978 (E_RNA) where: Base-Base interactions energy: -81.919 where: short stacking energy: -41.074 Base-Backbone interact. energy: -0.282 local terms energy: -70.174592 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -357.650837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.650837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.650837 (E_RNA) where: Base-Base interactions energy: -248.880 where: short stacking energy: -116.941 Base-Backbone interact. energy: -0.239 local terms energy: -108.531310 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -370.560304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.560304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.560304 (E_RNA) where: Base-Base interactions energy: -256.241 where: short stacking energy: -109.665 Base-Backbone interact. energy: -0.548 local terms energy: -113.770554 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -28.915 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: 51 Temperature: 1.000000 Total energy: -326.898898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.898898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.898898 (E_RNA) where: Base-Base interactions energy: -223.268 where: short stacking energy: -99.905 Base-Backbone interact. energy: -0.187 local terms energy: -103.443870 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -24.234 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: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -332.577510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.577510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.577510 (E_RNA) where: Base-Base interactions energy: -219.329 where: short stacking energy: -89.559 Base-Backbone interact. energy: -0.364 local terms energy: -112.884389 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -274.523121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.523121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.523121 (E_RNA) where: Base-Base interactions energy: -157.974 where: short stacking energy: -84.149 Base-Backbone interact. energy: -0.149 local terms energy: -116.399448 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -179.122027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.122027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.122027 (E_RNA) where: Base-Base interactions energy: -97.559 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.264 local terms energy: -81.299484 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -241.628323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.628323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.628323 (E_RNA) where: Base-Base interactions energy: -142.255 where: short stacking energy: -74.059 Base-Backbone interact. energy: -0.009 local terms energy: -99.364335 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -141.641158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.641158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.641158 (E_RNA) where: Base-Base interactions energy: -65.258 where: short stacking energy: -48.404 Base-Backbone interact. energy: -0.265 local terms energy: -76.118404 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -5.713 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: 51 Temperature: 1.300000 Total energy: -117.692858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.692858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.692858 (E_RNA) where: Base-Base interactions energy: -48.166 where: short stacking energy: -42.173 Base-Backbone interact. energy: -0.163 local terms energy: -69.363906 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -143.391893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.391893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.391893 (E_RNA) where: Base-Base interactions energy: -75.572 where: short stacking energy: -40.389 Base-Backbone interact. energy: 0.333 local terms energy: -68.152463 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -384.761679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.761679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.761679 (E_RNA) where: Base-Base interactions energy: -261.821 where: short stacking energy: -106.978 Base-Backbone interact. energy: -0.347 local terms energy: -122.594286 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -34.117 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -363.983292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.983292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.983292 (E_RNA) where: Base-Base interactions energy: -246.703 where: short stacking energy: -117.645 Base-Backbone interact. energy: -0.982 local terms energy: -116.297812 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -35.185 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -336.905110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.905110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.905110 (E_RNA) where: Base-Base interactions energy: -225.775 where: short stacking energy: -98.259 Base-Backbone interact. energy: -0.040 local terms energy: -111.089965 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -316.867009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.867009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.867009 (E_RNA) where: Base-Base interactions energy: -223.158 where: short stacking energy: -82.343 Base-Backbone interact. energy: -0.703 local terms energy: -93.006481 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -18.497 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -298.369704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.369704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.369704 (E_RNA) where: Base-Base interactions energy: -189.589 where: short stacking energy: -90.225 Base-Backbone interact. energy: -0.891 local terms energy: -107.890237 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.776 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: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -199.274293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.274293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.274293 (E_RNA) where: Base-Base interactions energy: -117.882 where: short stacking energy: -62.465 Base-Backbone interact. energy: -0.167 local terms energy: -81.225753 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -219.076161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.076161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.076161 (E_RNA) where: Base-Base interactions energy: -131.840 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.189 local terms energy: -87.047560 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -170.346783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.346783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.346783 (E_RNA) where: Base-Base interactions energy: -83.541 where: short stacking energy: -45.374 Base-Backbone interact. energy: -0.121 local terms energy: -86.684986 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -115.661915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.661915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.661915 (E_RNA) where: Base-Base interactions energy: -42.767 where: short stacking energy: -29.614 Base-Backbone interact. energy: -0.276 local terms energy: -72.618803 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -15.588 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: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -107.079104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.079104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.079104 (E_RNA) where: Base-Base interactions energy: -37.908 where: short stacking energy: -33.855 Base-Backbone interact. energy: -0.275 local terms energy: -68.896246 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: 4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -386.764663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.764663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.764663 (E_RNA) where: Base-Base interactions energy: -272.969 where: short stacking energy: -111.355 Base-Backbone interact. energy: -0.692 local terms energy: -113.103341 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -29.352 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: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -363.781426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.781426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.781426 (E_RNA) where: Base-Base interactions energy: -245.696 where: short stacking energy: -113.526 Base-Backbone interact. energy: -0.103 local terms energy: -117.982787 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -345.094849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.094849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.094849 (E_RNA) where: Base-Base interactions energy: -232.467 where: short stacking energy: -105.567 Base-Backbone interact. energy: -1.085 local terms energy: -111.542845 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -308.781021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.781021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.781021 (E_RNA) where: Base-Base interactions energy: -200.963 where: short stacking energy: -86.640 Base-Backbone interact. energy: -0.230 local terms energy: -107.588700 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -19.051 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: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -315.050211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.050211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.050211 (E_RNA) where: Base-Base interactions energy: -208.531 where: short stacking energy: -90.106 Base-Backbone interact. energy: -0.066 local terms energy: -106.452851 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -16.791 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: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -245.973079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.973079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.973079 (E_RNA) where: Base-Base interactions energy: -158.717 where: short stacking energy: -85.963 Base-Backbone interact. energy: -0.165 local terms energy: -87.090600 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: 2.772 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: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -239.878684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.878684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.878684 (E_RNA) where: Base-Base interactions energy: -143.115 where: short stacking energy: -74.036 Base-Backbone interact. energy: -0.465 local terms energy: -96.298887 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -128.728523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.728523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.728523 (E_RNA) where: Base-Base interactions energy: -56.333 where: short stacking energy: -55.755 Base-Backbone interact. energy: 0.058 local terms energy: -72.452984 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -152.307182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.307182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.307182 (E_RNA) where: Base-Base interactions energy: -83.400 where: short stacking energy: -52.241 Base-Backbone interact. energy: -0.193 local terms energy: -68.713439 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -4.889 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: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -118.248227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.248227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.248227 (E_RNA) where: Base-Base interactions energy: -51.214 where: short stacking energy: -46.258 Base-Backbone interact. energy: -0.396 local terms energy: -66.637573 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -5.679 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: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -383.208374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.208374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.208374 (E_RNA) where: Base-Base interactions energy: -258.041 where: short stacking energy: -103.369 Base-Backbone interact. energy: -0.138 local terms energy: -125.029307 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -373.452337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.452337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.452337 (E_RNA) where: Base-Base interactions energy: -244.302 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.190 local terms energy: -128.960933 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -37.955 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: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -310.107145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.107145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.107145 (E_RNA) where: Base-Base interactions energy: -201.109 where: short stacking energy: -96.054 Base-Backbone interact. energy: 1.961 local terms energy: -110.959189 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -329.872393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.872393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.872393 (E_RNA) where: Base-Base interactions energy: -219.313 where: short stacking energy: -96.428 Base-Backbone interact. energy: -0.015 local terms energy: -110.544172 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -331.189552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.189552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.189552 (E_RNA) where: Base-Base interactions energy: -220.809 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.124 local terms energy: -110.255791 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -251.124713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.124713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.124713 (E_RNA) where: Base-Base interactions energy: -151.932 where: short stacking energy: -82.295 Base-Backbone interact. energy: -0.218 local terms energy: -98.974382 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -20.220 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: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -233.670142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.670142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.670142 (E_RNA) where: Base-Base interactions energy: -137.474 where: short stacking energy: -64.556 Base-Backbone interact. energy: -0.696 local terms energy: -95.500194 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -170.970470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.970470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.970470 (E_RNA) where: Base-Base interactions energy: -88.208 where: short stacking energy: -46.957 Base-Backbone interact. energy: 1.718 local terms energy: -84.480581 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -163.890975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.890975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.890975 (E_RNA) where: Base-Base interactions energy: -81.486 where: short stacking energy: -44.183 Base-Backbone interact. energy: -0.154 local terms energy: -82.250896 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -13.102 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: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -116.497845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.497845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.497845 (E_RNA) where: Base-Base interactions energy: -31.252 where: short stacking energy: -30.216 Base-Backbone interact. energy: 2.632 local terms energy: -87.878189 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -7.359 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: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -391.583186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.583186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.583186 (E_RNA) where: Base-Base interactions energy: -274.730 where: short stacking energy: -110.522 Base-Backbone interact. energy: -1.208 local terms energy: -115.645880 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -371.949468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.949468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.949468 (E_RNA) where: Base-Base interactions energy: -252.994 where: short stacking energy: -123.729 Base-Backbone interact. energy: -0.008 local terms energy: -118.948144 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -309.474067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.474067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.474067 (E_RNA) where: Base-Base interactions energy: -198.259 where: short stacking energy: -111.678 Base-Backbone interact. energy: 0.551 local terms energy: -111.766023 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -331.115351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.115351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.115351 (E_RNA) where: Base-Base interactions energy: -214.889 where: short stacking energy: -105.333 Base-Backbone interact. energy: -0.315 local terms energy: -115.911487 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -309.495340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.495340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.495340 (E_RNA) where: Base-Base interactions energy: -198.489 where: short stacking energy: -82.313 Base-Backbone interact. energy: -0.048 local terms energy: -110.957732 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -17.762 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -259.442603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.442603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.442603 (E_RNA) where: Base-Base interactions energy: -160.964 where: short stacking energy: -91.296 Base-Backbone interact. energy: -0.764 local terms energy: -97.714704 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -11.429 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: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -221.822451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.822451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.822451 (E_RNA) where: Base-Base interactions energy: -140.399 where: short stacking energy: -69.198 Base-Backbone interact. energy: -0.200 local terms energy: -81.223396 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -184.963142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.963142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.963142 (E_RNA) where: Base-Base interactions energy: -107.491 where: short stacking energy: -49.532 Base-Backbone interact. energy: 0.433 local terms energy: -77.905723 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -180.954221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.954221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.954221 (E_RNA) where: Base-Base interactions energy: -113.289 where: short stacking energy: -49.238 Base-Backbone interact. energy: -0.762 local terms energy: -66.904016 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -1.349 tors. eta vs tors. theta energy: -3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -128.256415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.256415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.256415 (E_RNA) where: Base-Base interactions energy: -58.844 where: short stacking energy: -39.263 Base-Backbone interact. energy: -0.229 local terms energy: -69.183884 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -383.057532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.057532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.057532 (E_RNA) where: Base-Base interactions energy: -268.407 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.836 local terms energy: -113.814655 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -369.497411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.497411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.497411 (E_RNA) where: Base-Base interactions energy: -248.690 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.807 local terms energy: -119.999801 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -352.712004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.712004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.712004 (E_RNA) where: Base-Base interactions energy: -226.623 where: short stacking energy: -108.944 Base-Backbone interact. energy: -0.310 local terms energy: -125.779149 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -302.696456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.696456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.696456 (E_RNA) where: Base-Base interactions energy: -189.998 where: short stacking energy: -97.957 Base-Backbone interact. energy: -0.130 local terms energy: -112.568976 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -275.110141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.110141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.110141 (E_RNA) where: Base-Base interactions energy: -178.971 where: short stacking energy: -87.640 Base-Backbone interact. energy: -0.384 local terms energy: -95.754811 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -23.566 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -308.507003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.507003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.507003 (E_RNA) where: Base-Base interactions energy: -220.475 where: short stacking energy: -95.173 Base-Backbone interact. energy: -0.822 local terms energy: -87.210277 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -217.590262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.590262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.590262 (E_RNA) where: Base-Base interactions energy: -129.117 where: short stacking energy: -66.702 Base-Backbone interact. energy: 0.014 local terms energy: -88.487723 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -11.036 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -192.557312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.557312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.557312 (E_RNA) where: Base-Base interactions energy: -111.169 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.113 local terms energy: -81.274608 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -10.730 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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -201.399164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.399164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.399164 (E_RNA) where: Base-Base interactions energy: -114.062 where: short stacking energy: -66.851 Base-Backbone interact. energy: -0.102 local terms energy: -87.235569 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -122.182513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.182513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.182513 (E_RNA) where: Base-Base interactions energy: -65.403 where: short stacking energy: -36.830 Base-Backbone interact. energy: 2.786 local terms energy: -59.566051 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: 3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -392.387473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.387473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.387473 (E_RNA) where: Base-Base interactions energy: -275.949 where: short stacking energy: -110.143 Base-Backbone interact. energy: -0.953 local terms energy: -115.484936 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -13.740 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: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -372.350553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.350553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.350553 (E_RNA) where: Base-Base interactions energy: -248.757 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.009 local terms energy: -123.585082 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -351.700304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.700304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.700304 (E_RNA) where: Base-Base interactions energy: -236.371 where: short stacking energy: -113.202 Base-Backbone interact. energy: -0.862 local terms energy: -114.467969 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -312.003319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.003319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.003319 (E_RNA) where: Base-Base interactions energy: -191.844 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.115 local terms energy: -120.044607 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -291.946780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.946780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.946780 (E_RNA) where: Base-Base interactions energy: -179.461 where: short stacking energy: -88.729 Base-Backbone interact. energy: -0.183 local terms energy: -112.302932 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -301.785751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.785751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.785751 (E_RNA) where: Base-Base interactions energy: -209.170 where: short stacking energy: -90.008 Base-Backbone interact. energy: -0.098 local terms energy: -92.517863 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -14.626 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -257.913475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.913475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.913475 (E_RNA) where: Base-Base interactions energy: -172.310 where: short stacking energy: -81.297 Base-Backbone interact. energy: -0.940 local terms energy: -84.663422 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -172.809881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.809881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.809881 (E_RNA) where: Base-Base interactions energy: -97.495 where: short stacking energy: -56.593 Base-Backbone interact. energy: -0.395 local terms energy: -74.919795 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -206.651043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.651043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.651043 (E_RNA) where: Base-Base interactions energy: -124.769 where: short stacking energy: -64.375 Base-Backbone interact. energy: -0.623 local terms energy: -81.259489 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -116.785956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.785956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.785956 (E_RNA) where: Base-Base interactions energy: -33.591 where: short stacking energy: -28.555 Base-Backbone interact. energy: 0.134 local terms energy: -83.329512 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -391.273085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.273085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.273085 (E_RNA) where: Base-Base interactions energy: -278.945 where: short stacking energy: -112.566 Base-Backbone interact. energy: -0.482 local terms energy: -111.846250 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -372.830485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.830485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.830485 (E_RNA) where: Base-Base interactions energy: -241.496 where: short stacking energy: -112.010 Base-Backbone interact. energy: -0.157 local terms energy: -131.177726 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -37.736 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: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -316.518080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.518080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.518080 (E_RNA) where: Base-Base interactions energy: -196.937 where: short stacking energy: -107.142 Base-Backbone interact. energy: -0.032 local terms energy: -119.549353 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -341.201827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.201827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.201827 (E_RNA) where: Base-Base interactions energy: -229.960 where: short stacking energy: -102.814 Base-Backbone interact. energy: -1.062 local terms energy: -110.179202 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -31.542 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: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -328.735244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.735244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.735244 (E_RNA) where: Base-Base interactions energy: -221.904 where: short stacking energy: -97.082 Base-Backbone interact. energy: -0.002 local terms energy: -106.829406 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -290.694948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.694948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.694948 (E_RNA) where: Base-Base interactions energy: -179.839 where: short stacking energy: -97.784 Base-Backbone interact. energy: -0.012 local terms energy: -110.843822 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -285.060592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.060592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.060592 (E_RNA) where: Base-Base interactions energy: -181.307 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.805 local terms energy: -102.948336 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -20.964 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: 58 Temperature: 1.250000 Total energy: -191.117120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.117120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.117120 (E_RNA) where: Base-Base interactions energy: -110.448 where: short stacking energy: -56.309 Base-Backbone interact. energy: -0.147 local terms energy: -80.521553 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -195.391659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.391659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.391659 (E_RNA) where: Base-Base interactions energy: -107.618 where: short stacking energy: -57.818 Base-Backbone interact. energy: -0.160 local terms energy: -87.613280 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -11.518 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: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -131.562004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.562004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.562004 (E_RNA) where: Base-Base interactions energy: -75.082 where: short stacking energy: -36.045 Base-Backbone interact. energy: 0.615 local terms energy: -57.094849 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: 3.186 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: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -384.374750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.374750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.374750 (E_RNA) where: Base-Base interactions energy: -264.332 where: short stacking energy: -104.140 Base-Backbone interact. energy: -0.116 local terms energy: -119.927036 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -27.830 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: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -367.218539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.218539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.218539 (E_RNA) where: Base-Base interactions energy: -244.457 where: short stacking energy: -118.162 Base-Backbone interact. energy: -1.135 local terms energy: -121.626187 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -33.531 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: 59 Temperature: 1.000000 Total energy: -308.419622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.419622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.419622 (E_RNA) where: Base-Base interactions energy: -203.404 where: short stacking energy: -105.426 Base-Backbone interact. energy: -0.013 local terms energy: -105.002442 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -333.242852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.242852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.242852 (E_RNA) where: Base-Base interactions energy: -220.828 where: short stacking energy: -100.277 Base-Backbone interact. energy: -0.414 local terms energy: -112.001572 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -29.272 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: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -325.943897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.943897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.943897 (E_RNA) where: Base-Base interactions energy: -224.631 where: short stacking energy: -103.052 Base-Backbone interact. energy: -0.914 local terms energy: -100.399021 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -273.930083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.930083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.930083 (E_RNA) where: Base-Base interactions energy: -177.915 where: short stacking energy: -83.713 Base-Backbone interact. energy: -0.620 local terms energy: -95.394621 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -272.147931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.147931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.147931 (E_RNA) where: Base-Base interactions energy: -168.095 where: short stacking energy: -85.602 Base-Backbone interact. energy: -0.041 local terms energy: -104.011363 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -21.030 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: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -212.890409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.890409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.890409 (E_RNA) where: Base-Base interactions energy: -132.943 where: short stacking energy: -71.145 Base-Backbone interact. energy: 3.539 local terms energy: -83.485619 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -14.634 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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -216.099299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.099299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.099299 (E_RNA) where: Base-Base interactions energy: -139.685 where: short stacking energy: -65.713 Base-Backbone interact. energy: -0.116 local terms energy: -76.297698 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -13.063 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: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -139.414288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.414288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.414288 (E_RNA) where: Base-Base interactions energy: -65.061 where: short stacking energy: -42.010 Base-Backbone interact. energy: -0.482 local terms energy: -73.871446 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -11.086 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -387.262913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.262913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.262913 (E_RNA) where: Base-Base interactions energy: -261.292 where: short stacking energy: -104.974 Base-Backbone interact. energy: -1.050 local terms energy: -124.921054 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -19.457 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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -362.951541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.951541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.951541 (E_RNA) where: Base-Base interactions energy: -244.587 where: short stacking energy: -111.397 Base-Backbone interact. energy: -0.060 local terms energy: -118.305121 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -345.289065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.289065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.289065 (E_RNA) where: Base-Base interactions energy: -226.345 where: short stacking energy: -103.485 Base-Backbone interact. energy: -0.140 local terms energy: -118.803840 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -316.879092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.879092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.879092 (E_RNA) where: Base-Base interactions energy: -205.040 where: short stacking energy: -103.158 Base-Backbone interact. energy: -0.062 local terms energy: -111.777046 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -333.611968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.611968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.611968 (E_RNA) where: Base-Base interactions energy: -226.917 where: short stacking energy: -101.273 Base-Backbone interact. energy: 0.305 local terms energy: -107.000092 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -14.557 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: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -287.272468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.272468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.272468 (E_RNA) where: Base-Base interactions energy: -185.656 where: short stacking energy: -93.955 Base-Backbone interact. energy: -0.603 local terms energy: -101.013307 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -13.432 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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -254.450928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.450928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.450928 (E_RNA) where: Base-Base interactions energy: -160.131 where: short stacking energy: -71.533 Base-Backbone interact. energy: -0.123 local terms energy: -94.197582 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -14.783 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -216.929356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.929356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.929356 (E_RNA) where: Base-Base interactions energy: -129.668 where: short stacking energy: -61.101 Base-Backbone interact. energy: -0.221 local terms energy: -87.040348 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -23.504 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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -221.634066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.634066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.634066 (E_RNA) where: Base-Base interactions energy: -134.181 where: short stacking energy: -67.069 Base-Backbone interact. energy: -0.320 local terms energy: -87.133015 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -14.145 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: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -144.784722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.784722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.784722 (E_RNA) where: Base-Base interactions energy: -79.167 where: short stacking energy: -36.343 Base-Backbone interact. energy: 0.544 local terms energy: -66.162165 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -11.061 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: 0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -388.243003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.243003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.243003 (E_RNA) where: Base-Base interactions energy: -269.921 where: short stacking energy: -107.806 Base-Backbone interact. energy: -0.062 local terms energy: -118.259988 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -358.643398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.643398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.643398 (E_RNA) where: Base-Base interactions energy: -237.404 where: short stacking energy: -117.472 Base-Backbone interact. energy: -0.463 local terms energy: -120.776714 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -347.196608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.196608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.196608 (E_RNA) where: Base-Base interactions energy: -232.199 where: short stacking energy: -113.444 Base-Backbone interact. energy: -0.643 local terms energy: -114.353835 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -327.943143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.943143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.943143 (E_RNA) where: Base-Base interactions energy: -229.817 where: short stacking energy: -94.993 Base-Backbone interact. energy: 0.478 local terms energy: -98.604268 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -300.855072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.855072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.855072 (E_RNA) where: Base-Base interactions energy: -195.199 where: short stacking energy: -104.031 Base-Backbone interact. energy: -0.432 local terms energy: -105.224901 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -259.271458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.271458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.271458 (E_RNA) where: Base-Base interactions energy: -172.103 where: short stacking energy: -78.863 Base-Backbone interact. energy: -0.333 local terms energy: -86.835566 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -17.619 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: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -263.562608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.562608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.562608 (E_RNA) where: Base-Base interactions energy: -164.397 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.182 local terms energy: -98.983495 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -207.445143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.445143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.445143 (E_RNA) where: Base-Base interactions energy: -121.814 where: short stacking energy: -62.895 Base-Backbone interact. energy: 2.110 local terms energy: -87.741638 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -13.857 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: 61 Temperature: 1.300000 Total energy: -215.292335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.292335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.292335 (E_RNA) where: Base-Base interactions energy: -127.176 where: short stacking energy: -57.994 Base-Backbone interact. energy: -0.165 local terms energy: -87.951070 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -180.581805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.581805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.581805 (E_RNA) where: Base-Base interactions energy: -110.402 where: short stacking energy: -43.048 Base-Backbone interact. energy: -0.024 local terms energy: -70.155329 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -7.177 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: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -391.233957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.233957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.233957 (E_RNA) where: Base-Base interactions energy: -260.940 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.506 local terms energy: -129.788333 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -19.724 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: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -360.800261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.800261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.800261 (E_RNA) where: Base-Base interactions energy: -244.074 where: short stacking energy: -115.256 Base-Backbone interact. energy: 0.809 local terms energy: -117.535153 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -31.900 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: 62 Temperature: 1.000000 Total energy: -347.316494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.316494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.316494 (E_RNA) where: Base-Base interactions energy: -235.538 where: short stacking energy: -109.698 Base-Backbone interact. energy: -1.030 local terms energy: -110.749066 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -332.068149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.068149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.068149 (E_RNA) where: Base-Base interactions energy: -233.985 where: short stacking energy: -102.883 Base-Backbone interact. energy: -0.519 local terms energy: -97.564503 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -284.758547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.758547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.758547 (E_RNA) where: Base-Base interactions energy: -178.648 where: short stacking energy: -85.547 Base-Backbone interact. energy: -0.819 local terms energy: -105.291285 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -267.330816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.330816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.330816 (E_RNA) where: Base-Base interactions energy: -171.934 where: short stacking energy: -89.829 Base-Backbone interact. energy: -0.642 local terms energy: -94.754303 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -236.744487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.744487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.744487 (E_RNA) where: Base-Base interactions energy: -144.055 where: short stacking energy: -72.841 Base-Backbone interact. energy: -0.287 local terms energy: -92.402344 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -12.903 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: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -199.707923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.707923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.707923 (E_RNA) where: Base-Base interactions energy: -120.414 where: short stacking energy: -69.328 Base-Backbone interact. energy: -0.172 local terms energy: -79.121455 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -208.988940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.988940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.988940 (E_RNA) where: Base-Base interactions energy: -118.050 where: short stacking energy: -79.693 Base-Backbone interact. energy: -0.124 local terms energy: -90.814224 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -132.178328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.178328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.178328 (E_RNA) where: Base-Base interactions energy: -68.477 where: short stacking energy: -41.682 Base-Backbone interact. energy: -0.241 local terms energy: -63.459669 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: 4.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -384.282921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.282921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.282921 (E_RNA) where: Base-Base interactions energy: -272.157 where: short stacking energy: -105.845 Base-Backbone interact. energy: -0.415 local terms energy: -111.710984 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -358.711392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.711392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.711392 (E_RNA) where: Base-Base interactions energy: -247.535 where: short stacking energy: -117.394 Base-Backbone interact. energy: -0.270 local terms energy: -110.906468 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -28.125 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -332.786431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.786431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.786431 (E_RNA) where: Base-Base interactions energy: -227.926 where: short stacking energy: -102.261 Base-Backbone interact. energy: 0.208 local terms energy: -105.068471 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -338.077835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.077835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.077835 (E_RNA) where: Base-Base interactions energy: -233.681 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.408 local terms energy: -103.989528 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -25.791 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: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -278.773957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.773957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.773957 (E_RNA) where: Base-Base interactions energy: -185.354 where: short stacking energy: -95.064 Base-Backbone interact. energy: -0.085 local terms energy: -93.334521 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -282.459355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.459355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.459355 (E_RNA) where: Base-Base interactions energy: -181.505 where: short stacking energy: -89.413 Base-Backbone interact. energy: -0.365 local terms energy: -100.589616 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -257.501828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.501828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.501828 (E_RNA) where: Base-Base interactions energy: -152.034 where: short stacking energy: -83.894 Base-Backbone interact. energy: -0.416 local terms energy: -105.052779 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -13.293 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -217.104124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.104124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.104124 (E_RNA) where: Base-Base interactions energy: -126.378 where: short stacking energy: -65.705 Base-Backbone interact. energy: -0.052 local terms energy: -90.674083 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -187.080091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.080091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.080091 (E_RNA) where: Base-Base interactions energy: -112.245 where: short stacking energy: -65.959 Base-Backbone interact. energy: -0.524 local terms energy: -74.311827 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -11.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -136.903127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.903127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.903127 (E_RNA) where: Base-Base interactions energy: -67.959 where: short stacking energy: -46.135 Base-Backbone interact. energy: 0.482 local terms energy: -69.425805 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -399.391393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.391393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.391393 (E_RNA) where: Base-Base interactions energy: -278.685 where: short stacking energy: -114.708 Base-Backbone interact. energy: -0.659 local terms energy: -120.047902 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -16.888 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: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -364.689425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.689425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.689425 (E_RNA) where: Base-Base interactions energy: -243.453 where: short stacking energy: -113.979 Base-Backbone interact. energy: -0.504 local terms energy: -120.732486 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -31.537 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -335.435741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.435741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.435741 (E_RNA) where: Base-Base interactions energy: -230.770 where: short stacking energy: -85.992 Base-Backbone interact. energy: -1.616 local terms energy: -103.050400 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -329.913476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.913476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.913476 (E_RNA) where: Base-Base interactions energy: -223.732 where: short stacking energy: -94.015 Base-Backbone interact. energy: -0.262 local terms energy: -105.919017 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -16.397 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: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -327.841972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.841972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.841972 (E_RNA) where: Base-Base interactions energy: -221.084 where: short stacking energy: -92.762 Base-Backbone interact. energy: -0.091 local terms energy: -106.667010 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -280.137068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.137068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.137068 (E_RNA) where: Base-Base interactions energy: -167.960 where: short stacking energy: -85.192 Base-Backbone interact. energy: 0.372 local terms energy: -112.548997 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -269.088443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.088443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.088443 (E_RNA) where: Base-Base interactions energy: -178.398 where: short stacking energy: -80.657 Base-Backbone interact. energy: -0.931 local terms energy: -89.759945 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -211.031166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.031166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.031166 (E_RNA) where: Base-Base interactions energy: -125.742 where: short stacking energy: -58.448 Base-Backbone interact. energy: -0.133 local terms energy: -85.155519 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -13.377 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: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -191.871178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.871178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.871178 (E_RNA) where: Base-Base interactions energy: -98.136 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.132 local terms energy: -93.602898 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -7.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -114.408628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.408628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.408628 (E_RNA) where: Base-Base interactions energy: -45.592 where: short stacking energy: -43.999 Base-Backbone interact. energy: -0.181 local terms energy: -68.635794 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -387.333159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.333159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.333159 (E_RNA) where: Base-Base interactions energy: -270.995 where: short stacking energy: -110.333 Base-Backbone interact. energy: 0.304 local terms energy: -116.642462 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -343.670150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.670150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.670150 (E_RNA) where: Base-Base interactions energy: -233.404 where: short stacking energy: -100.438 Base-Backbone interact. energy: -1.208 local terms energy: -109.058176 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -22.104 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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -348.285112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.285112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.285112 (E_RNA) where: Base-Base interactions energy: -235.154 where: short stacking energy: -112.930 Base-Backbone interact. energy: -0.096 local terms energy: -113.035417 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -346.178673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.178673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.178673 (E_RNA) where: Base-Base interactions energy: -234.729 where: short stacking energy: -108.738 Base-Backbone interact. energy: -0.098 local terms energy: -111.351854 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -342.873646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.873646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.873646 (E_RNA) where: Base-Base interactions energy: -237.551 where: short stacking energy: -109.810 Base-Backbone interact. energy: -0.038 local terms energy: -105.284109 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -256.688543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.688543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.688543 (E_RNA) where: Base-Base interactions energy: -170.400 where: short stacking energy: -100.616 Base-Backbone interact. energy: -0.509 local terms energy: -85.779533 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -24.783 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: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -276.442339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.442339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.442339 (E_RNA) where: Base-Base interactions energy: -184.961 where: short stacking energy: -92.108 Base-Backbone interact. energy: -0.045 local terms energy: -91.436269 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -213.079680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.079680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.079680 (E_RNA) where: Base-Base interactions energy: -132.874 where: short stacking energy: -54.358 Base-Backbone interact. energy: 1.143 local terms energy: -81.348217 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -12.903 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: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -163.678630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.678630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.678630 (E_RNA) where: Base-Base interactions energy: -95.637 where: short stacking energy: -38.814 Base-Backbone interact. energy: 0.359 local terms energy: -68.399854 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: 2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -108.473340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.473340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.473340 (E_RNA) where: Base-Base interactions energy: -35.924 where: short stacking energy: -32.550 Base-Backbone interact. energy: 1.246 local terms energy: -73.795340 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -15.104 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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -358.217580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.217580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.217580 (E_RNA) where: Base-Base interactions energy: -245.076 where: short stacking energy: -112.880 Base-Backbone interact. energy: -0.322 local terms energy: -112.819142 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -383.220261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.220261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.220261 (E_RNA) where: Base-Base interactions energy: -265.716 where: short stacking energy: -104.262 Base-Backbone interact. energy: -0.298 local terms energy: -117.206129 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -30.295 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -357.692760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.692760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.692760 (E_RNA) where: Base-Base interactions energy: -242.335 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.012 local terms energy: -115.346560 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -332.271790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.271790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.271790 (E_RNA) where: Base-Base interactions energy: -221.508 where: short stacking energy: -100.777 Base-Backbone interact. energy: -0.092 local terms energy: -110.671225 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -337.126144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.126144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.126144 (E_RNA) where: Base-Base interactions energy: -228.980 where: short stacking energy: -108.321 Base-Backbone interact. energy: -0.003 local terms energy: -108.142995 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -254.016006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.016006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.016006 (E_RNA) where: Base-Base interactions energy: -160.632 where: short stacking energy: -76.654 Base-Backbone interact. energy: -0.207 local terms energy: -93.177189 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -16.141 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: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -290.675918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.675918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.675918 (E_RNA) where: Base-Base interactions energy: -186.045 where: short stacking energy: -90.041 Base-Backbone interact. energy: -0.667 local terms energy: -103.964459 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -169.153321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.153321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.153321 (E_RNA) where: Base-Base interactions energy: -92.673 where: short stacking energy: -55.146 Base-Backbone interact. energy: 0.373 local terms energy: -76.853880 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -9.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -113.064217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.064217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.064217 (E_RNA) where: Base-Base interactions energy: -41.977 where: short stacking energy: -28.975 Base-Backbone interact. energy: -0.306 local terms energy: -70.780689 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -182.007672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.007672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.007672 (E_RNA) where: Base-Base interactions energy: -105.569 where: short stacking energy: -51.805 Base-Backbone interact. energy: -0.188 local terms energy: -76.251387 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -357.456978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.456978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.456978 (E_RNA) where: Base-Base interactions energy: -235.536 where: short stacking energy: -111.812 Base-Backbone interact. energy: 1.005 local terms energy: -122.925864 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -361.947755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.947755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.947755 (E_RNA) where: Base-Base interactions energy: -234.892 where: short stacking energy: -112.425 Base-Backbone interact. energy: -0.124 local terms energy: -126.932645 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -373.966470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.966470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.966470 (E_RNA) where: Base-Base interactions energy: -255.265 where: short stacking energy: -100.919 Base-Backbone interact. energy: -0.288 local terms energy: -118.413299 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -30.435 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: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -335.937474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.937474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.937474 (E_RNA) where: Base-Base interactions energy: -231.031 where: short stacking energy: -105.521 Base-Backbone interact. energy: -0.745 local terms energy: -104.161377 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -13.655 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: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -331.538235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.538235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.538235 (E_RNA) where: Base-Base interactions energy: -226.906 where: short stacking energy: -108.585 Base-Backbone interact. energy: -0.348 local terms energy: -104.284805 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -11.059 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -273.865895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.865895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.865895 (E_RNA) where: Base-Base interactions energy: -180.308 where: short stacking energy: -81.310 Base-Backbone interact. energy: -0.232 local terms energy: -93.325740 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -241.587632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.587632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.587632 (E_RNA) where: Base-Base interactions energy: -150.367 where: short stacking energy: -77.976 Base-Backbone interact. energy: -0.562 local terms energy: -90.658616 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -207.464724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.464724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.464724 (E_RNA) where: Base-Base interactions energy: -124.931 where: short stacking energy: -63.069 Base-Backbone interact. energy: -0.077 local terms energy: -82.456806 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -12.575 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: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -119.743146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.743146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.743146 (E_RNA) where: Base-Base interactions energy: -48.446 where: short stacking energy: -47.204 Base-Backbone interact. energy: -0.249 local terms energy: -71.048086 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -3.774 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: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -131.517063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.517063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.517063 (E_RNA) where: Base-Base interactions energy: -63.957 where: short stacking energy: -44.957 Base-Backbone interact. energy: -0.449 local terms energy: -67.110652 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -351.695152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.695152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.695152 (E_RNA) where: Base-Base interactions energy: -236.074 where: short stacking energy: -106.957 Base-Backbone interact. energy: -2.220 local terms energy: -113.401384 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -365.589834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.589834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.589834 (E_RNA) where: Base-Base interactions energy: -242.836 where: short stacking energy: -114.081 Base-Backbone interact. energy: 0.228 local terms energy: -122.982063 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -35.837 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: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -373.298800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.298800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.298800 (E_RNA) where: Base-Base interactions energy: -262.150 where: short stacking energy: -98.454 Base-Backbone interact. energy: 0.128 local terms energy: -111.277068 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -343.075025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.075025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.075025 (E_RNA) where: Base-Base interactions energy: -236.696 where: short stacking energy: -106.998 Base-Backbone interact. energy: 0.596 local terms energy: -106.974842 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -17.976 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: 68 Temperature: 1.100000 Total energy: -323.805084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.805084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.805084 (E_RNA) where: Base-Base interactions energy: -210.234 where: short stacking energy: -102.902 Base-Backbone interact. energy: -0.001 local terms energy: -113.569322 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -17.111 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -288.105460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.105460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.105460 (E_RNA) where: Base-Base interactions energy: -181.804 where: short stacking energy: -86.395 Base-Backbone interact. energy: -0.037 local terms energy: -106.264429 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -236.474967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.474967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.474967 (E_RNA) where: Base-Base interactions energy: -154.485 where: short stacking energy: -69.511 Base-Backbone interact. energy: 0.012 local terms energy: -82.001596 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -8.222 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: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -209.087072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.087072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.087072 (E_RNA) where: Base-Base interactions energy: -122.202 where: short stacking energy: -64.365 Base-Backbone interact. energy: -1.128 local terms energy: -85.756527 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -12.672 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: 68 Temperature: 1.300000 Total energy: -118.325087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.325087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.325087 (E_RNA) where: Base-Base interactions energy: -42.585 where: short stacking energy: -35.940 Base-Backbone interact. energy: -0.241 local terms energy: -75.499041 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -109.135559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.135559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.135559 (E_RNA) where: Base-Base interactions energy: -38.117 where: short stacking energy: -38.117 Base-Backbone interact. energy: -0.269 local terms energy: -70.749545 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -354.969669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.969669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.969669 (E_RNA) where: Base-Base interactions energy: -242.479 where: short stacking energy: -111.912 Base-Backbone interact. energy: -0.309 local terms energy: -112.182509 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -28.352 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: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -369.731411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.731411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.731411 (E_RNA) where: Base-Base interactions energy: -248.327 where: short stacking energy: -113.743 Base-Backbone interact. energy: -0.720 local terms energy: -120.684842 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -373.761006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.761006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.761006 (E_RNA) where: Base-Base interactions energy: -260.990 where: short stacking energy: -99.507 Base-Backbone interact. energy: -0.417 local terms energy: -112.354453 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -26.987 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: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -339.252805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.252805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.252805 (E_RNA) where: Base-Base interactions energy: -223.327 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.002 local terms energy: -115.924004 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -17.510 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: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -333.955990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.955990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.955990 (E_RNA) where: Base-Base interactions energy: -221.421 where: short stacking energy: -98.032 Base-Backbone interact. energy: 0.868 local terms energy: -113.402866 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -29.721 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: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -287.221511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.221511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.221511 (E_RNA) where: Base-Base interactions energy: -181.976 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.018 local terms energy: -105.227446 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -27.308 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -246.743995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.743995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.743995 (E_RNA) where: Base-Base interactions energy: -159.878 where: short stacking energy: -72.864 Base-Backbone interact. energy: 0.090 local terms energy: -86.956503 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -18.265 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: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -198.163391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.163391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.163391 (E_RNA) where: Base-Base interactions energy: -114.392 where: short stacking energy: -56.039 Base-Backbone interact. energy: -0.737 local terms energy: -83.034227 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -111.903324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.903324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.903324 (E_RNA) where: Base-Base interactions energy: -34.861 where: short stacking energy: -34.149 Base-Backbone interact. energy: -0.089 local terms energy: -76.953281 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: 0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -112.529494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.529494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.529494 (E_RNA) where: Base-Base interactions energy: -42.257 where: short stacking energy: -42.257 Base-Backbone interact. energy: 0.265 local terms energy: -70.537879 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -2.553 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -370.777173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.777173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.777173 (E_RNA) where: Base-Base interactions energy: -251.378 where: short stacking energy: -115.573 Base-Backbone interact. energy: -0.104 local terms energy: -119.294436 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -35.283 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -340.499269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.499269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.499269 (E_RNA) where: Base-Base interactions energy: -230.113 where: short stacking energy: -99.862 Base-Backbone interact. energy: -0.035 local terms energy: -110.351325 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -376.186349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.186349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.186349 (E_RNA) where: Base-Base interactions energy: -264.003 where: short stacking energy: -102.746 Base-Backbone interact. energy: -0.332 local terms energy: -111.852079 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -25.895 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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -342.505196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.505196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.505196 (E_RNA) where: Base-Base interactions energy: -231.564 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.626 local terms energy: -110.315686 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -31.272 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: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -325.509832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.509832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.509832 (E_RNA) where: Base-Base interactions energy: -208.414 where: short stacking energy: -96.100 Base-Backbone interact. energy: -1.195 local terms energy: -115.900768 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -16.558 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -271.858171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.858171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.858171 (E_RNA) where: Base-Base interactions energy: -174.965 where: short stacking energy: -86.214 Base-Backbone interact. energy: -0.336 local terms energy: -96.556971 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -207.829425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.829425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.829425 (E_RNA) where: Base-Base interactions energy: -117.727 where: short stacking energy: -65.529 Base-Backbone interact. energy: -0.026 local terms energy: -90.076542 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -14.810 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: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -236.021522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.021522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.021522 (E_RNA) where: Base-Base interactions energy: -147.462 where: short stacking energy: -81.307 Base-Backbone interact. energy: -0.270 local terms energy: -88.289273 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -128.023055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.023055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.023055 (E_RNA) where: Base-Base interactions energy: -49.568 where: short stacking energy: -49.568 Base-Backbone interact. energy: -0.199 local terms energy: -78.255405 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -124.409923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.409923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.409923 (E_RNA) where: Base-Base interactions energy: -57.610 where: short stacking energy: -34.751 Base-Backbone interact. energy: 0.465 local terms energy: -67.264203 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -0.621 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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -364.707920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.707920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.707920 (E_RNA) where: Base-Base interactions energy: -241.924 where: short stacking energy: -113.582 Base-Backbone interact. energy: -0.646 local terms energy: -122.138413 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -33.231 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: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -372.662474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.662474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.662474 (E_RNA) where: Base-Base interactions energy: -261.833 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.208 local terms energy: -110.621740 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -345.325731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.325731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.325731 (E_RNA) where: Base-Base interactions energy: -235.669 where: short stacking energy: -104.069 Base-Backbone interact. energy: -0.092 local terms energy: -109.565337 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -23.399 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -352.418363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.418363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.418363 (E_RNA) where: Base-Base interactions energy: -239.495 where: short stacking energy: -104.420 Base-Backbone interact. energy: -1.027 local terms energy: -111.896328 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -13.922 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -342.575369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.575369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.575369 (E_RNA) where: Base-Base interactions energy: -234.717 where: short stacking energy: -103.142 Base-Backbone interact. energy: 0.784 local terms energy: -108.642293 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -26.492 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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -274.862466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.862466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.862466 (E_RNA) where: Base-Base interactions energy: -173.442 where: short stacking energy: -81.404 Base-Backbone interact. energy: -0.678 local terms energy: -100.742797 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -225.522152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.522152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.522152 (E_RNA) where: Base-Base interactions energy: -132.360 where: short stacking energy: -68.314 Base-Backbone interact. energy: -0.078 local terms energy: -93.084246 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -246.158855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.158855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.158855 (E_RNA) where: Base-Base interactions energy: -156.478 where: short stacking energy: -74.359 Base-Backbone interact. energy: -0.268 local terms energy: -89.412777 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -14.022 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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -125.758246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.758246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.758246 (E_RNA) where: Base-Base interactions energy: -49.708 where: short stacking energy: -48.478 Base-Backbone interact. energy: -0.304 local terms energy: -75.746388 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -109.773254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.773254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.773254 (E_RNA) where: Base-Base interactions energy: -47.507 where: short stacking energy: -43.590 Base-Backbone interact. energy: -0.461 local terms energy: -61.805459 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: 4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -387.826356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.826356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.826356 (E_RNA) where: Base-Base interactions energy: -277.915 where: short stacking energy: -105.079 Base-Backbone interact. energy: -0.226 local terms energy: -109.685358 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -370.224452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.224452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.224452 (E_RNA) where: Base-Base interactions energy: -247.044 where: short stacking energy: -119.771 Base-Backbone interact. energy: -1.099 local terms energy: -122.081419 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -354.528911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.528911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.528911 (E_RNA) where: Base-Base interactions energy: -233.601 where: short stacking energy: -105.080 Base-Backbone interact. energy: -1.234 local terms energy: -119.693126 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -16.445 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -334.651393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.651393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.651393 (E_RNA) where: Base-Base interactions energy: -229.533 where: short stacking energy: -109.599 Base-Backbone interact. energy: -0.074 local terms energy: -105.045233 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -30.949 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -326.462855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.462855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.462855 (E_RNA) where: Base-Base interactions energy: -222.427 where: short stacking energy: -98.379 Base-Backbone interact. energy: -0.281 local terms energy: -103.755334 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -29.964 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: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -291.742515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.742515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.742515 (E_RNA) where: Base-Base interactions energy: -202.136 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.072 local terms energy: -89.534715 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -233.814980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.814980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.814980 (E_RNA) where: Base-Base interactions energy: -146.197 where: short stacking energy: -64.443 Base-Backbone interact. energy: -0.143 local terms energy: -87.475577 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -13.621 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: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -220.062051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.062051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.062051 (E_RNA) where: Base-Base interactions energy: -142.312 where: short stacking energy: -59.762 Base-Backbone interact. energy: -0.879 local terms energy: -76.871341 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -121.032165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.032165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.032165 (E_RNA) where: Base-Base interactions energy: -49.689 where: short stacking energy: -47.796 Base-Backbone interact. energy: -0.145 local terms energy: -71.197473 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -9.244 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: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -112.118347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.118347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.118347 (E_RNA) where: Base-Base interactions energy: -46.292 where: short stacking energy: -31.858 Base-Backbone interact. energy: -0.203 local terms energy: -65.623777 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -383.379862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.379862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.379862 (E_RNA) where: Base-Base interactions energy: -272.609 where: short stacking energy: -111.090 Base-Backbone interact. energy: -0.272 local terms energy: -110.499292 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -17.974 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: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -365.365716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.365716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.365716 (E_RNA) where: Base-Base interactions energy: -243.793 where: short stacking energy: -112.774 Base-Backbone interact. energy: -0.003 local terms energy: -121.570288 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -330.103405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.103405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.103405 (E_RNA) where: Base-Base interactions energy: -226.362 where: short stacking energy: -101.036 Base-Backbone interact. energy: -0.262 local terms energy: -103.479137 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -329.658407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.658407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.658407 (E_RNA) where: Base-Base interactions energy: -231.123 where: short stacking energy: -105.663 Base-Backbone interact. energy: 1.027 local terms energy: -99.561601 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -327.615934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.615934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.615934 (E_RNA) where: Base-Base interactions energy: -221.957 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.420 local terms energy: -105.238983 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -274.819749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.819749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.819749 (E_RNA) where: Base-Base interactions energy: -177.467 where: short stacking energy: -81.584 Base-Backbone interact. energy: -1.295 local terms energy: -96.058095 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -246.852137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.852137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.852137 (E_RNA) where: Base-Base interactions energy: -158.468 where: short stacking energy: -66.946 Base-Backbone interact. energy: -1.485 local terms energy: -86.899245 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -18.455 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: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -194.615654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.615654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.615654 (E_RNA) where: Base-Base interactions energy: -116.036 where: short stacking energy: -66.315 Base-Backbone interact. energy: 1.047 local terms energy: -79.626909 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -15.273 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: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -126.139547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.139547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.139547 (E_RNA) where: Base-Base interactions energy: -45.791 where: short stacking energy: -45.791 Base-Backbone interact. energy: 0.275 local terms energy: -80.623928 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -9.465 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: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -114.157080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.157080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.157080 (E_RNA) where: Base-Base interactions energy: -45.680 where: short stacking energy: -44.364 Base-Backbone interact. energy: -1.094 local terms energy: -67.383309 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -9.852 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -378.458194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.458194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.458194 (E_RNA) where: Base-Base interactions energy: -261.284 where: short stacking energy: -99.548 Base-Backbone interact. energy: -0.238 local terms energy: -116.935948 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -18.907 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: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -364.994483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.994483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.994483 (E_RNA) where: Base-Base interactions energy: -242.733 where: short stacking energy: -112.872 Base-Backbone interact. energy: -0.005 local terms energy: -122.256183 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -34.260 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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -356.717603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.717603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.717603 (E_RNA) where: Base-Base interactions energy: -240.754 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.166 local terms energy: -115.797910 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -34.581 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: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -325.557807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.557807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.557807 (E_RNA) where: Base-Base interactions energy: -226.853 where: short stacking energy: -99.710 Base-Backbone interact. energy: -0.353 local terms energy: -98.351521 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -329.356652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.356652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.356652 (E_RNA) where: Base-Base interactions energy: -221.424 where: short stacking energy: -106.013 Base-Backbone interact. energy: -0.025 local terms energy: -107.907871 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -28.737 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -286.613742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.613742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.613742 (E_RNA) where: Base-Base interactions energy: -184.791 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.627 local terms energy: -101.195592 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -238.580624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.580624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.580624 (E_RNA) where: Base-Base interactions energy: -151.376 where: short stacking energy: -71.529 Base-Backbone interact. energy: -0.557 local terms energy: -86.647564 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -234.090496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.090496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.090496 (E_RNA) where: Base-Base interactions energy: -154.226 where: short stacking energy: -70.137 Base-Backbone interact. energy: 0.562 local terms energy: -80.426075 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -114.901372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.901372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.901372 (E_RNA) where: Base-Base interactions energy: -45.031 where: short stacking energy: -35.249 Base-Backbone interact. energy: -0.147 local terms energy: -69.722970 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -106.166963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.166963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.166963 (E_RNA) where: Base-Base interactions energy: -34.988 where: short stacking energy: -23.650 Base-Backbone interact. energy: 0.474 local terms energy: -71.652907 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -376.796369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.796369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.796369 (E_RNA) where: Base-Base interactions energy: -265.629 where: short stacking energy: -103.306 Base-Backbone interact. energy: -0.152 local terms energy: -111.015620 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -23.701 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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -354.685534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.685534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.685534 (E_RNA) where: Base-Base interactions energy: -230.899 where: short stacking energy: -99.920 Base-Backbone interact. energy: -0.244 local terms energy: -123.542502 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -355.103041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.103041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.103041 (E_RNA) where: Base-Base interactions energy: -233.163 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.030 local terms energy: -121.910508 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -367.364559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.364559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.364559 (E_RNA) where: Base-Base interactions energy: -261.494 where: short stacking energy: -116.180 Base-Backbone interact. energy: -1.022 local terms energy: -104.848207 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -322.420864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.420864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.420864 (E_RNA) where: Base-Base interactions energy: -217.734 where: short stacking energy: -99.096 Base-Backbone interact. energy: -0.091 local terms energy: -104.596085 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -283.696178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.696178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.696178 (E_RNA) where: Base-Base interactions energy: -186.530 where: short stacking energy: -102.197 Base-Backbone interact. energy: -0.324 local terms energy: -96.841535 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -323.849251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.849251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.849251 (E_RNA) where: Base-Base interactions energy: -220.039 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.086 local terms energy: -103.724596 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -15.694 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: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -213.939556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.939556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.939556 (E_RNA) where: Base-Base interactions energy: -135.470 where: short stacking energy: -54.953 Base-Backbone interact. energy: -0.686 local terms energy: -77.783087 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -128.317838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.317838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.317838 (E_RNA) where: Base-Base interactions energy: -49.452 where: short stacking energy: -49.452 Base-Backbone interact. energy: -0.013 local terms energy: -78.853415 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -11.051 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -111.042344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.042344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.042344 (E_RNA) where: Base-Base interactions energy: -44.229 where: short stacking energy: -40.830 Base-Backbone interact. energy: 0.303 local terms energy: -67.116385 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -379.172598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.172598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.172598 (E_RNA) where: Base-Base interactions energy: -267.661 where: short stacking energy: -105.806 Base-Backbone interact. energy: -0.233 local terms energy: -111.278021 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -351.030011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.030011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.030011 (E_RNA) where: Base-Base interactions energy: -228.928 where: short stacking energy: -97.934 Base-Backbone interact. energy: -0.793 local terms energy: -121.309243 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -350.487357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.487357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.487357 (E_RNA) where: Base-Base interactions energy: -232.229 where: short stacking energy: -107.089 Base-Backbone interact. energy: -0.988 local terms energy: -117.270947 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -348.621525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.621525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.621525 (E_RNA) where: Base-Base interactions energy: -233.836 where: short stacking energy: -103.389 Base-Backbone interact. energy: -0.270 local terms energy: -114.515801 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -325.012002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.012002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.012002 (E_RNA) where: Base-Base interactions energy: -223.481 where: short stacking energy: -92.983 Base-Backbone interact. energy: -0.425 local terms energy: -101.106537 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -292.385785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.385785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.385785 (E_RNA) where: Base-Base interactions energy: -194.805 where: short stacking energy: -86.851 Base-Backbone interact. energy: -0.657 local terms energy: -96.923509 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -17.212 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: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -289.378928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.378928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.378928 (E_RNA) where: Base-Base interactions energy: -197.951 where: short stacking energy: -85.293 Base-Backbone interact. energy: 1.297 local terms energy: -92.724862 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -213.567817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.567817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.567817 (E_RNA) where: Base-Base interactions energy: -143.750 where: short stacking energy: -60.345 Base-Backbone interact. energy: -0.156 local terms energy: -69.661134 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -155.959439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.959439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.959439 (E_RNA) where: Base-Base interactions energy: -82.857 where: short stacking energy: -46.150 Base-Backbone interact. energy: -0.263 local terms energy: -72.839363 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -134.202085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.202085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.202085 (E_RNA) where: Base-Base interactions energy: -56.648 where: short stacking energy: -51.531 Base-Backbone interact. energy: 0.016 local terms energy: -77.570179 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -10.922 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: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -395.304447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.304447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.304447 (E_RNA) where: Base-Base interactions energy: -272.413 where: short stacking energy: -106.900 Base-Backbone interact. energy: -1.139 local terms energy: -121.751960 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -363.295203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.295203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.295203 (E_RNA) where: Base-Base interactions energy: -239.117 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.109 local terms energy: -124.069898 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -34.753 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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -341.139201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.139201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.139201 (E_RNA) where: Base-Base interactions energy: -230.452 where: short stacking energy: -106.605 Base-Backbone interact. energy: -0.728 local terms energy: -109.959556 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -353.207204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.207204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.207204 (E_RNA) where: Base-Base interactions energy: -233.226 where: short stacking energy: -108.584 Base-Backbone interact. energy: -0.364 local terms energy: -119.617757 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -330.637242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.637242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.637242 (E_RNA) where: Base-Base interactions energy: -222.186 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.684 local terms energy: -107.766963 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -298.688563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.688563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.688563 (E_RNA) where: Base-Base interactions energy: -203.264 where: short stacking energy: -90.279 Base-Backbone interact. energy: -0.682 local terms energy: -94.742104 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -290.678138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.678138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.678138 (E_RNA) where: Base-Base interactions energy: -193.559 where: short stacking energy: -95.154 Base-Backbone interact. energy: -0.532 local terms energy: -96.586882 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -133.193861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.193861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.193861 (E_RNA) where: Base-Base interactions energy: -56.896 where: short stacking energy: -52.156 Base-Backbone interact. energy: -1.085 local terms energy: -75.213412 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -213.003859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.003859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.003859 (E_RNA) where: Base-Base interactions energy: -129.793 where: short stacking energy: -61.284 Base-Backbone interact. energy: -0.342 local terms energy: -82.868990 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -121.540544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.540544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.540544 (E_RNA) where: Base-Base interactions energy: -52.966 where: short stacking energy: -48.848 Base-Backbone interact. energy: -0.545 local terms energy: -68.029684 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -389.263929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.263929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.263929 (E_RNA) where: Base-Base interactions energy: -266.028 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.511 local terms energy: -122.724844 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -364.928464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.928464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.928464 (E_RNA) where: Base-Base interactions energy: -248.092 where: short stacking energy: -105.217 Base-Backbone interact. energy: -0.676 local terms energy: -116.160925 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -18.586 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -362.875751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.875751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.875751 (E_RNA) where: Base-Base interactions energy: -243.207 where: short stacking energy: -113.204 Base-Backbone interact. energy: -0.321 local terms energy: -119.347908 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -321.543266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.543266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.543266 (E_RNA) where: Base-Base interactions energy: -209.601 where: short stacking energy: -102.473 Base-Backbone interact. energy: -0.015 local terms energy: -111.927401 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -327.037917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.037917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.037917 (E_RNA) where: Base-Base interactions energy: -221.782 where: short stacking energy: -101.067 Base-Backbone interact. energy: -0.013 local terms energy: -105.242926 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -14.715 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: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -291.451179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.451179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.451179 (E_RNA) where: Base-Base interactions energy: -195.932 where: short stacking energy: -92.924 Base-Backbone interact. energy: 0.896 local terms energy: -96.414867 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -265.655879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.655879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.655879 (E_RNA) where: Base-Base interactions energy: -173.002 where: short stacking energy: -92.567 Base-Backbone interact. energy: 0.913 local terms energy: -93.567000 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -124.931768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.931768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.931768 (E_RNA) where: Base-Base interactions energy: -36.861 where: short stacking energy: -31.272 Base-Backbone interact. energy: -0.384 local terms energy: -87.687464 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -191.587838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.587838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.587838 (E_RNA) where: Base-Base interactions energy: -105.204 where: short stacking energy: -53.181 Base-Backbone interact. energy: -0.312 local terms energy: -86.072035 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -110.576442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.576442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.576442 (E_RNA) where: Base-Base interactions energy: -36.570 where: short stacking energy: -15.962 Base-Backbone interact. energy: -1.270 local terms energy: -72.735761 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: 6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -386.960506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.960506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.960506 (E_RNA) where: Base-Base interactions energy: -268.907 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.443 local terms energy: -117.610460 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -17.369 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: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -358.870984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.870984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.870984 (E_RNA) where: Base-Base interactions energy: -244.722 where: short stacking energy: -116.082 Base-Backbone interact. energy: 1.148 local terms energy: -115.296784 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.389 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: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -355.751568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.751568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.751568 (E_RNA) where: Base-Base interactions energy: -238.125 where: short stacking energy: -105.322 Base-Backbone interact. energy: -1.019 local terms energy: -116.607715 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -18.209 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -344.078801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.078801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.078801 (E_RNA) where: Base-Base interactions energy: -250.968 where: short stacking energy: -105.237 Base-Backbone interact. energy: 0.600 local terms energy: -93.710162 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -323.899991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.899991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.899991 (E_RNA) where: Base-Base interactions energy: -209.524 where: short stacking energy: -87.554 Base-Backbone interact. energy: -0.689 local terms energy: -113.686937 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.858 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: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -273.679004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.679004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.679004 (E_RNA) where: Base-Base interactions energy: -176.945 where: short stacking energy: -90.804 Base-Backbone interact. energy: -0.139 local terms energy: -96.595858 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -313.011879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.011879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.011879 (E_RNA) where: Base-Base interactions energy: -209.444 where: short stacking energy: -89.118 Base-Backbone interact. energy: -0.354 local terms energy: -103.213976 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -23.061 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: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -183.499195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.499195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.499195 (E_RNA) where: Base-Base interactions energy: -97.701 where: short stacking energy: -48.163 Base-Backbone interact. energy: 0.400 local terms energy: -86.197847 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -11.342 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: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -127.398169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.398169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.398169 (E_RNA) where: Base-Base interactions energy: -49.608 where: short stacking energy: -34.830 Base-Backbone interact. energy: -0.110 local terms energy: -77.680861 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -9.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -136.315285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.315285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.315285 (E_RNA) where: Base-Base interactions energy: -65.039 where: short stacking energy: -49.075 Base-Backbone interact. energy: -0.140 local terms energy: -71.136163 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -361.964701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.964701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.964701 (E_RNA) where: Base-Base interactions energy: -242.056 where: short stacking energy: -113.575 Base-Backbone interact. energy: -0.208 local terms energy: -119.700484 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -16.432 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: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -387.589231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.589231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.589231 (E_RNA) where: Base-Base interactions energy: -266.107 where: short stacking energy: -108.469 Base-Backbone interact. energy: -0.466 local terms energy: -121.016545 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -348.304092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.304092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.304092 (E_RNA) where: Base-Base interactions energy: -233.818 where: short stacking energy: -97.827 Base-Backbone interact. energy: -0.527 local terms energy: -113.959463 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -17.895 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: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -328.671923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.671923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.671923 (E_RNA) where: Base-Base interactions energy: -224.758 where: short stacking energy: -91.693 Base-Backbone interact. energy: 1.597 local terms energy: -105.511240 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -342.732674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.732674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.732674 (E_RNA) where: Base-Base interactions energy: -228.565 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.425 local terms energy: -113.742631 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -275.427702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.427702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.427702 (E_RNA) where: Base-Base interactions energy: -181.733 where: short stacking energy: -87.183 Base-Backbone interact. energy: -0.666 local terms energy: -93.028428 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -22.257 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: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -298.701540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.701540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.701540 (E_RNA) where: Base-Base interactions energy: -203.647 where: short stacking energy: -99.783 Base-Backbone interact. energy: -0.075 local terms energy: -94.978911 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -29.056 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: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -198.860725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.860725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.860725 (E_RNA) where: Base-Base interactions energy: -115.644 where: short stacking energy: -64.171 Base-Backbone interact. energy: -1.305 local terms energy: -81.912424 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -14.740 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: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -196.989966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.989966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.989966 (E_RNA) where: Base-Base interactions energy: -117.212 where: short stacking energy: -55.083 Base-Backbone interact. energy: -0.131 local terms energy: -79.647269 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -110.061815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.061815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.061815 (E_RNA) where: Base-Base interactions energy: -45.190 where: short stacking energy: -37.362 Base-Backbone interact. energy: -0.270 local terms energy: -64.602462 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -370.231676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.231676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.231676 (E_RNA) where: Base-Base interactions energy: -252.449 where: short stacking energy: -112.851 Base-Backbone interact. energy: -0.150 local terms energy: -117.632321 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -378.692303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.692303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.692303 (E_RNA) where: Base-Base interactions energy: -260.447 where: short stacking energy: -104.428 Base-Backbone interact. energy: -0.755 local terms energy: -117.490092 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -348.035146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.035146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.035146 (E_RNA) where: Base-Base interactions energy: -243.070 where: short stacking energy: -100.978 Base-Backbone interact. energy: 3.031 local terms energy: -107.996055 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -346.016215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.016215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.016215 (E_RNA) where: Base-Base interactions energy: -238.387 where: short stacking energy: -109.506 Base-Backbone interact. energy: -0.434 local terms energy: -107.195672 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -315.310480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.310480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.310480 (E_RNA) where: Base-Base interactions energy: -216.999 where: short stacking energy: -85.898 Base-Backbone interact. energy: -0.322 local terms energy: -97.989787 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -18.545 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: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -309.520395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.520395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.520395 (E_RNA) where: Base-Base interactions energy: -197.885 where: short stacking energy: -89.816 Base-Backbone interact. energy: -0.177 local terms energy: -111.457888 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -19.631 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: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -271.766169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.766169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.766169 (E_RNA) where: Base-Base interactions energy: -170.073 where: short stacking energy: -83.188 Base-Backbone interact. energy: -0.303 local terms energy: -101.390492 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -205.137106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.137106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.137106 (E_RNA) where: Base-Base interactions energy: -119.379 where: short stacking energy: -65.562 Base-Backbone interact. energy: 1.549 local terms energy: -87.307418 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -183.155803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.155803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.155803 (E_RNA) where: Base-Base interactions energy: -103.720 where: short stacking energy: -41.242 Base-Backbone interact. energy: -0.069 local terms energy: -79.366767 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -0.594 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: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -104.936568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.936568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.936568 (E_RNA) where: Base-Base interactions energy: -44.258 where: short stacking energy: -39.881 Base-Backbone interact. energy: 1.282 local terms energy: -61.960484 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -397.410590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.410590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.410590 (E_RNA) where: Base-Base interactions energy: -276.433 where: short stacking energy: -108.604 Base-Backbone interact. energy: -0.200 local terms energy: -120.777944 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -18.787 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: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -361.062096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.062096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.062096 (E_RNA) where: Base-Base interactions energy: -242.010 where: short stacking energy: -110.734 Base-Backbone interact. energy: -0.197 local terms energy: -118.855261 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -354.988785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.988785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.988785 (E_RNA) where: Base-Base interactions energy: -240.513 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.159 local terms energy: -114.316441 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -15.045 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: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -348.240950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.240950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.240950 (E_RNA) where: Base-Base interactions energy: -233.803 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.067 local terms energy: -114.370263 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -32.442 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: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -319.046345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.046345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.046345 (E_RNA) where: Base-Base interactions energy: -213.381 where: short stacking energy: -87.326 Base-Backbone interact. energy: -0.473 local terms energy: -105.192181 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -319.622631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.622631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.622631 (E_RNA) where: Base-Base interactions energy: -214.509 where: short stacking energy: -95.784 Base-Backbone interact. energy: -0.036 local terms energy: -105.078193 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -29.013 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: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -282.532400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.532400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.532400 (E_RNA) where: Base-Base interactions energy: -180.528 where: short stacking energy: -87.844 Base-Backbone interact. energy: 0.678 local terms energy: -102.682332 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -15.266 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: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -232.157504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.157504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.157504 (E_RNA) where: Base-Base interactions energy: -151.384 where: short stacking energy: -70.435 Base-Backbone interact. energy: -0.305 local terms energy: -80.468171 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -160.970529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.970529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.970529 (E_RNA) where: Base-Base interactions energy: -91.265 where: short stacking energy: -49.566 Base-Backbone interact. energy: -0.957 local terms energy: -68.748667 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -6.721 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: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -128.906123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.906123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.906123 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -42.516 Base-Backbone interact. energy: -0.873 local terms energy: -64.689425 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -393.966018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.966018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.966018 (E_RNA) where: Base-Base interactions energy: -277.616 where: short stacking energy: -116.638 Base-Backbone interact. energy: -0.184 local terms energy: -116.165572 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -33.899 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: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -362.405857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.405857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.405857 (E_RNA) where: Base-Base interactions energy: -236.823 where: short stacking energy: -113.133 Base-Backbone interact. energy: -0.744 local terms energy: -124.838452 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -33.639 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: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -346.893431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.893431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.893431 (E_RNA) where: Base-Base interactions energy: -232.379 where: short stacking energy: -95.954 Base-Backbone interact. energy: -1.367 local terms energy: -113.147240 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -19.970 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: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -334.013052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.013052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.013052 (E_RNA) where: Base-Base interactions energy: -225.546 where: short stacking energy: -101.387 Base-Backbone interact. energy: -0.251 local terms energy: -108.215684 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -334.408090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.408090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.408090 (E_RNA) where: Base-Base interactions energy: -218.483 where: short stacking energy: -92.090 Base-Backbone interact. energy: -0.253 local terms energy: -115.671814 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -310.093101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.093101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.093101 (E_RNA) where: Base-Base interactions energy: -219.961 where: short stacking energy: -89.408 Base-Backbone interact. energy: -0.095 local terms energy: -90.036821 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -278.340589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.340589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.340589 (E_RNA) where: Base-Base interactions energy: -184.998 where: short stacking energy: -85.535 Base-Backbone interact. energy: -1.568 local terms energy: -91.774170 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -273.540650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.540650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.540650 (E_RNA) where: Base-Base interactions energy: -185.918 where: short stacking energy: -78.203 Base-Backbone interact. energy: -0.183 local terms energy: -87.438864 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -18.264 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: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -124.325774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.325774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.325774 (E_RNA) where: Base-Base interactions energy: -51.392 where: short stacking energy: -51.992 Base-Backbone interact. energy: -0.227 local terms energy: -72.707446 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -9.774 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -149.954510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.954510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.954510 (E_RNA) where: Base-Base interactions energy: -76.351 where: short stacking energy: -46.943 Base-Backbone interact. energy: -0.072 local terms energy: -73.531852 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -388.589628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.589628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.589628 (E_RNA) where: Base-Base interactions energy: -273.176 where: short stacking energy: -110.654 Base-Backbone interact. energy: 1.031 local terms energy: -116.443880 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -351.154679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.154679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.154679 (E_RNA) where: Base-Base interactions energy: -233.857 where: short stacking energy: -95.048 Base-Backbone interact. energy: -0.063 local terms energy: -117.234953 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -345.063199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.063199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.063199 (E_RNA) where: Base-Base interactions energy: -225.373 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.085 local terms energy: -119.605175 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.657 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: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -340.654308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.654308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.654308 (E_RNA) where: Base-Base interactions energy: -229.452 where: short stacking energy: -104.564 Base-Backbone interact. energy: -0.296 local terms energy: -110.906680 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -28.903 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: 84 Temperature: 1.100000 Total energy: -317.340664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.340664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.340664 (E_RNA) where: Base-Base interactions energy: -217.075 where: short stacking energy: -91.637 Base-Backbone interact. energy: -1.061 local terms energy: -99.204257 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -22.916 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: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -284.112417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.112417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.112417 (E_RNA) where: Base-Base interactions energy: -184.717 where: short stacking energy: -86.830 Base-Backbone interact. energy: 0.302 local terms energy: -99.696920 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -291.480151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.480151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.480151 (E_RNA) where: Base-Base interactions energy: -181.648 where: short stacking energy: -79.922 Base-Backbone interact. energy: -0.875 local terms energy: -108.957156 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -270.595238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.595238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.595238 (E_RNA) where: Base-Base interactions energy: -167.152 where: short stacking energy: -84.868 Base-Backbone interact. energy: -0.146 local terms energy: -103.297525 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -14.997 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: 84 Temperature: 1.300000 Total energy: -138.308101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.308101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.308101 (E_RNA) where: Base-Base interactions energy: -56.878 where: short stacking energy: -56.375 Base-Backbone interact. energy: 1.477 local terms energy: -82.906844 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -12.026 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: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -112.810960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.810960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.810960 (E_RNA) where: Base-Base interactions energy: -47.599 where: short stacking energy: -43.555 Base-Backbone interact. energy: -0.299 local terms energy: -64.913704 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -377.134972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.134972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.134972 (E_RNA) where: Base-Base interactions energy: -263.123 where: short stacking energy: -108.161 Base-Backbone interact. energy: -0.713 local terms energy: -113.299109 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -355.142717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.142717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.142717 (E_RNA) where: Base-Base interactions energy: -240.690 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.180 local terms energy: -114.273027 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -32.140 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: 85 Temperature: 1.000000 Total energy: -356.219887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.219887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.219887 (E_RNA) where: Base-Base interactions energy: -242.093 where: short stacking energy: -110.298 Base-Backbone interact. energy: -0.230 local terms energy: -113.896363 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -351.141365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.141365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.141365 (E_RNA) where: Base-Base interactions energy: -235.224 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.173 local terms energy: -115.745010 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -330.573863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.573863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.573863 (E_RNA) where: Base-Base interactions energy: -222.913 where: short stacking energy: -99.698 Base-Backbone interact. energy: -0.649 local terms energy: -107.010954 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -308.999724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.999724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.999724 (E_RNA) where: Base-Base interactions energy: -220.337 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.119 local terms energy: -88.543651 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -263.976681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.976681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.976681 (E_RNA) where: Base-Base interactions energy: -166.112 where: short stacking energy: -83.376 Base-Backbone interact. energy: -0.341 local terms energy: -97.524363 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -22.465 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: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -255.917161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.917161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.917161 (E_RNA) where: Base-Base interactions energy: -160.610 where: short stacking energy: -79.701 Base-Backbone interact. energy: -0.286 local terms energy: -95.021446 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -126.265245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.265245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.265245 (E_RNA) where: Base-Base interactions energy: -45.513 where: short stacking energy: -45.513 Base-Backbone interact. energy: 0.075 local terms energy: -80.826899 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -117.645604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.645604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.645604 (E_RNA) where: Base-Base interactions energy: -37.963 where: short stacking energy: -35.720 Base-Backbone interact. energy: 0.287 local terms energy: -79.969987 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -376.223663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.223663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.223663 (E_RNA) where: Base-Base interactions energy: -264.571 where: short stacking energy: -100.553 Base-Backbone interact. energy: 0.019 local terms energy: -111.672091 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -359.778429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.778429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.778429 (E_RNA) where: Base-Base interactions energy: -239.935 where: short stacking energy: -110.884 Base-Backbone interact. energy: 0.807 local terms energy: -120.651130 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -354.260284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.260284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.260284 (E_RNA) where: Base-Base interactions energy: -241.780 where: short stacking energy: -105.405 Base-Backbone interact. energy: -0.074 local terms energy: -112.405904 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -343.112977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.112977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.112977 (E_RNA) where: Base-Base interactions energy: -233.428 where: short stacking energy: -114.083 Base-Backbone interact. energy: -1.490 local terms energy: -108.194828 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -29.920 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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -323.641800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.641800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.641800 (E_RNA) where: Base-Base interactions energy: -211.104 where: short stacking energy: -100.887 Base-Backbone interact. energy: -0.084 local terms energy: -112.454397 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -29.292 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: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -307.367590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.367590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.367590 (E_RNA) where: Base-Base interactions energy: -207.471 where: short stacking energy: -88.182 Base-Backbone interact. energy: -0.231 local terms energy: -99.665064 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -16.791 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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -269.247821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.247821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.247821 (E_RNA) where: Base-Base interactions energy: -172.268 where: short stacking energy: -83.368 Base-Backbone interact. energy: -0.195 local terms energy: -96.784909 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -265.732981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.732981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.732981 (E_RNA) where: Base-Base interactions energy: -176.258 where: short stacking energy: -97.392 Base-Backbone interact. energy: -0.512 local terms energy: -88.963307 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -127.417844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.417844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.417844 (E_RNA) where: Base-Base interactions energy: -71.074 where: short stacking energy: -44.469 Base-Backbone interact. energy: 1.279 local terms energy: -57.623100 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: 4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -110.040087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.040087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.040087 (E_RNA) where: Base-Base interactions energy: -38.994 where: short stacking energy: -31.204 Base-Backbone interact. energy: -0.449 local terms energy: -70.596628 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: 3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -385.950534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.950534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.950534 (E_RNA) where: Base-Base interactions energy: -265.694 where: short stacking energy: -101.652 Base-Backbone interact. energy: -0.556 local terms energy: -119.700847 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.085 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: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -351.474436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.474436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.474436 (E_RNA) where: Base-Base interactions energy: -237.638 where: short stacking energy: -117.782 Base-Backbone interact. energy: 0.936 local terms energy: -114.772381 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -346.675561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.675561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.675561 (E_RNA) where: Base-Base interactions energy: -223.318 where: short stacking energy: -108.202 Base-Backbone interact. energy: -0.187 local terms energy: -123.169751 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -317.617615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.617615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.617615 (E_RNA) where: Base-Base interactions energy: -219.531 where: short stacking energy: -98.015 Base-Backbone interact. energy: -0.312 local terms energy: -97.774279 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -335.488337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.488337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.488337 (E_RNA) where: Base-Base interactions energy: -225.582 where: short stacking energy: -94.493 Base-Backbone interact. energy: 0.229 local terms energy: -110.134917 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -18.196 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: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -279.503062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.503062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.503062 (E_RNA) where: Base-Base interactions energy: -188.271 where: short stacking energy: -88.718 Base-Backbone interact. energy: -0.789 local terms energy: -90.442939 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -8.637 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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -293.972954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.972954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.972954 (E_RNA) where: Base-Base interactions energy: -202.221 where: short stacking energy: -90.558 Base-Backbone interact. energy: 0.153 local terms energy: -91.905579 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -249.218652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.218652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.218652 (E_RNA) where: Base-Base interactions energy: -161.032 where: short stacking energy: -86.323 Base-Backbone interact. energy: -0.842 local terms energy: -87.344555 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -143.342553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.342553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.342553 (E_RNA) where: Base-Base interactions energy: -78.110 where: short stacking energy: -49.283 Base-Backbone interact. energy: -0.321 local terms energy: -64.911387 where: bonds (distance) C4'-P energy: -9.187 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -99.850506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.850506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.850506 (E_RNA) where: Base-Base interactions energy: -41.367 where: short stacking energy: -25.792 Base-Backbone interact. energy: 0.693 local terms energy: -59.176342 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: 8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -376.179070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.179070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.179070 (E_RNA) where: Base-Base interactions energy: -261.979 where: short stacking energy: -104.670 Base-Backbone interact. energy: -0.169 local terms energy: -114.031125 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -18.894 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: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -348.918947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.918947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.918947 (E_RNA) where: Base-Base interactions energy: -229.540 where: short stacking energy: -106.704 Base-Backbone interact. energy: -0.206 local terms energy: -119.172641 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -356.358353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.358353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.358353 (E_RNA) where: Base-Base interactions energy: -245.607 where: short stacking energy: -113.547 Base-Backbone interact. energy: -0.022 local terms energy: -110.729322 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -33.921 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: 88 Temperature: 1.050000 Total energy: -328.136661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.136661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.136661 (E_RNA) where: Base-Base interactions energy: -227.705 where: short stacking energy: -103.922 Base-Backbone interact. energy: 2.724 local terms energy: -103.155895 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -335.538880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.538880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.538880 (E_RNA) where: Base-Base interactions energy: -225.579 where: short stacking energy: -102.914 Base-Backbone interact. energy: -0.093 local terms energy: -109.866101 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -286.475906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.475906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.475906 (E_RNA) where: Base-Base interactions energy: -178.057 where: short stacking energy: -95.155 Base-Backbone interact. energy: -0.101 local terms energy: -108.317808 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -10.012 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -333.485211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.485211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.485211 (E_RNA) where: Base-Base interactions energy: -219.740 where: short stacking energy: -107.964 Base-Backbone interact. energy: -0.049 local terms energy: -113.696118 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -13.664 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -234.514510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.514510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.514510 (E_RNA) where: Base-Base interactions energy: -153.836 where: short stacking energy: -79.018 Base-Backbone interact. energy: -0.091 local terms energy: -80.587245 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -123.483256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.483256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.483256 (E_RNA) where: Base-Base interactions energy: -47.788 where: short stacking energy: -30.214 Base-Backbone interact. energy: 2.335 local terms energy: -78.030448 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -107.964833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.964833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.964833 (E_RNA) where: Base-Base interactions energy: -36.994 where: short stacking energy: -35.339 Base-Backbone interact. energy: -0.119 local terms energy: -70.852112 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: 3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -377.712120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.712120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.712120 (E_RNA) where: Base-Base interactions energy: -260.294 where: short stacking energy: -104.304 Base-Backbone interact. energy: -0.178 local terms energy: -117.240796 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -30.048 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -369.795406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.795406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.795406 (E_RNA) where: Base-Base interactions energy: -250.293 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.131 local terms energy: -119.371893 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -332.298561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.298561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.298561 (E_RNA) where: Base-Base interactions energy: -220.606 where: short stacking energy: -103.205 Base-Backbone interact. energy: -0.008 local terms energy: -111.684347 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -350.645918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.645918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.645918 (E_RNA) where: Base-Base interactions energy: -232.506 where: short stacking energy: -111.707 Base-Backbone interact. energy: -0.344 local terms energy: -117.795258 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -317.858632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.858632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.858632 (E_RNA) where: Base-Base interactions energy: -213.818 where: short stacking energy: -87.809 Base-Backbone interact. energy: -0.191 local terms energy: -103.849542 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -303.395424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.395424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.395424 (E_RNA) where: Base-Base interactions energy: -199.510 where: short stacking energy: -88.411 Base-Backbone interact. energy: 0.182 local terms energy: -104.067480 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -27.647 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: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -279.328639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.328639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.328639 (E_RNA) where: Base-Base interactions energy: -168.415 where: short stacking energy: -80.132 Base-Backbone interact. energy: -0.634 local terms energy: -110.280267 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -26.758 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: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -228.419089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.419089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.419089 (E_RNA) where: Base-Base interactions energy: -136.214 where: short stacking energy: -70.041 Base-Backbone interact. energy: -0.545 local terms energy: -91.659981 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -122.843610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.843610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.843610 (E_RNA) where: Base-Base interactions energy: -47.107 where: short stacking energy: -36.522 Base-Backbone interact. energy: 0.485 local terms energy: -76.221572 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -104.232650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.232650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.232650 (E_RNA) where: Base-Base interactions energy: -32.407 where: short stacking energy: -30.300 Base-Backbone interact. energy: -0.342 local terms energy: -71.484278 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -374.049434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.049434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.049434 (E_RNA) where: Base-Base interactions energy: -247.518 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.026 local terms energy: -126.505209 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -366.801318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.801318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.801318 (E_RNA) where: Base-Base interactions energy: -243.312 where: short stacking energy: -98.003 Base-Backbone interact. energy: -0.747 local terms energy: -122.742013 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -370.548798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.548798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.548798 (E_RNA) where: Base-Base interactions energy: -246.009 where: short stacking energy: -117.952 Base-Backbone interact. energy: -3.114 local terms energy: -121.425932 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -14.083 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -349.090880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.090880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.090880 (E_RNA) where: Base-Base interactions energy: -232.974 where: short stacking energy: -105.959 Base-Backbone interact. energy: -0.041 local terms energy: -116.075161 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -306.007516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.007516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.007516 (E_RNA) where: Base-Base interactions energy: -210.250 where: short stacking energy: -87.332 Base-Backbone interact. energy: 0.197 local terms energy: -95.954631 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -15.801 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -304.041919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.041919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.041919 (E_RNA) where: Base-Base interactions energy: -206.410 where: short stacking energy: -90.773 Base-Backbone interact. energy: -0.979 local terms energy: -96.652947 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -232.547547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.547547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.547547 (E_RNA) where: Base-Base interactions energy: -138.583 where: short stacking energy: -68.500 Base-Backbone interact. energy: -0.213 local terms energy: -93.751866 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -272.065249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.065249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.065249 (E_RNA) where: Base-Base interactions energy: -176.506 where: short stacking energy: -82.941 Base-Backbone interact. energy: -0.095 local terms energy: -95.463995 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -131.925449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.925449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.925449 (E_RNA) where: Base-Base interactions energy: -56.365 where: short stacking energy: -38.956 Base-Backbone interact. energy: -0.222 local terms energy: -75.338352 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -112.973105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.973105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.973105 (E_RNA) where: Base-Base interactions energy: -41.131 where: short stacking energy: -35.707 Base-Backbone interact. energy: 4.305 local terms energy: -76.147760 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -6.368 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: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -373.088112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.088112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.088112 (E_RNA) where: Base-Base interactions energy: -247.656 where: short stacking energy: -120.588 Base-Backbone interact. energy: 3.818 local terms energy: -129.250159 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -365.609229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.609229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.609229 (E_RNA) where: Base-Base interactions energy: -252.347 where: short stacking energy: -115.184 Base-Backbone interact. energy: -0.093 local terms energy: -113.169251 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -31.903 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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -358.229239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.229239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.229239 (E_RNA) where: Base-Base interactions energy: -251.884 where: short stacking energy: -97.955 Base-Backbone interact. energy: -0.751 local terms energy: -105.593537 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -12.471 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: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -331.931529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.931529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.931529 (E_RNA) where: Base-Base interactions energy: -222.852 where: short stacking energy: -97.345 Base-Backbone interact. energy: -1.068 local terms energy: -108.011528 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -325.064453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.064453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.064453 (E_RNA) where: Base-Base interactions energy: -226.188 where: short stacking energy: -97.766 Base-Backbone interact. energy: -0.192 local terms energy: -98.683856 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -317.059582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.059582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.059582 (E_RNA) where: Base-Base interactions energy: -216.305 where: short stacking energy: -99.794 Base-Backbone interact. energy: -0.178 local terms energy: -100.576713 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -224.880282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.880282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.880282 (E_RNA) where: Base-Base interactions energy: -135.910 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.296 local terms energy: -88.673704 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -265.275350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.275350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.275350 (E_RNA) where: Base-Base interactions energy: -169.248 where: short stacking energy: -72.033 Base-Backbone interact. energy: -0.919 local terms energy: -95.108108 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -134.917103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.917103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.917103 (E_RNA) where: Base-Base interactions energy: -59.719 where: short stacking energy: -36.311 Base-Backbone interact. energy: -0.825 local terms energy: -74.373419 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -2.268 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: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -125.665205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.665205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.665205 (E_RNA) where: Base-Base interactions energy: -58.435 where: short stacking energy: -56.996 Base-Backbone interact. energy: -0.129 local terms energy: -67.101042 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -357.328114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.328114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.328114 (E_RNA) where: Base-Base interactions energy: -236.120 where: short stacking energy: -113.961 Base-Backbone interact. energy: -0.402 local terms energy: -120.806718 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -32.006 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: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -368.542648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.542648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.542648 (E_RNA) where: Base-Base interactions energy: -247.142 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.001 local terms energy: -121.399576 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -349.932087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.932087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.932087 (E_RNA) where: Base-Base interactions energy: -245.044 where: short stacking energy: -95.996 Base-Backbone interact. energy: 0.131 local terms energy: -105.019203 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -27.045 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: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -333.366119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.366119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.366119 (E_RNA) where: Base-Base interactions energy: -222.665 where: short stacking energy: -92.235 Base-Backbone interact. energy: -0.223 local terms energy: -110.478222 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -329.191307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.191307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.191307 (E_RNA) where: Base-Base interactions energy: -225.443 where: short stacking energy: -99.079 Base-Backbone interact. energy: -0.050 local terms energy: -103.697747 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -13.599 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: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -281.991957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.991957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.991957 (E_RNA) where: Base-Base interactions energy: -188.620 where: short stacking energy: -83.724 Base-Backbone interact. energy: -0.217 local terms energy: -93.155637 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -13.429 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: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -284.222323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.222323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.222323 (E_RNA) where: Base-Base interactions energy: -181.454 where: short stacking energy: -87.368 Base-Backbone interact. energy: -0.038 local terms energy: -102.731056 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -241.931634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.931634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.931634 (E_RNA) where: Base-Base interactions energy: -164.353 where: short stacking energy: -79.507 Base-Backbone interact. energy: -1.026 local terms energy: -76.552058 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -12.781 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: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -130.678663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.678663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.678663 (E_RNA) where: Base-Base interactions energy: -55.031 where: short stacking energy: -50.082 Base-Backbone interact. energy: -0.245 local terms energy: -75.402133 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -142.055938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.055938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.055938 (E_RNA) where: Base-Base interactions energy: -71.538 where: short stacking energy: -34.170 Base-Backbone interact. energy: -0.157 local terms energy: -70.360960 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -2.107 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: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -362.916972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.916972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.916972 (E_RNA) where: Base-Base interactions energy: -245.636 where: short stacking energy: -114.043 Base-Backbone interact. energy: -1.383 local terms energy: -115.898013 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -363.465423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.465423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.465423 (E_RNA) where: Base-Base interactions energy: -248.525 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.001 local terms energy: -114.939267 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -350.924628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.924628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.924628 (E_RNA) where: Base-Base interactions energy: -244.659 where: short stacking energy: -94.191 Base-Backbone interact. energy: -0.139 local terms energy: -106.126414 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -343.765491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.765491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.765491 (E_RNA) where: Base-Base interactions energy: -238.132 where: short stacking energy: -98.754 Base-Backbone interact. energy: -0.091 local terms energy: -105.542580 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -328.127319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.127319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.127319 (E_RNA) where: Base-Base interactions energy: -220.448 where: short stacking energy: -97.495 Base-Backbone interact. energy: -0.204 local terms energy: -107.475034 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -30.280 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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -290.573842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.573842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.573842 (E_RNA) where: Base-Base interactions energy: -181.147 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.006 local terms energy: -109.420060 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -297.865106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.865106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.865106 (E_RNA) where: Base-Base interactions energy: -199.117 where: short stacking energy: -108.218 Base-Backbone interact. energy: 0.703 local terms energy: -99.450330 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -23.555 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: 93 Temperature: 1.250000 Total energy: -223.409390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.409390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.409390 (E_RNA) where: Base-Base interactions energy: -147.221 where: short stacking energy: -63.699 Base-Backbone interact. energy: -0.210 local terms energy: -75.978731 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -115.199401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.199401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.199401 (E_RNA) where: Base-Base interactions energy: -52.592 where: short stacking energy: -40.444 Base-Backbone interact. energy: -0.119 local terms energy: -62.487995 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -161.420112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.420112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.420112 (E_RNA) where: Base-Base interactions energy: -93.398 where: short stacking energy: -47.072 Base-Backbone interact. energy: -0.760 local terms energy: -67.261874 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -3.455 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: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -356.941136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.941136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.941136 (E_RNA) where: Base-Base interactions energy: -240.641 where: short stacking energy: -109.725 Base-Backbone interact. energy: -0.657 local terms energy: -115.643627 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -361.196887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.196887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.196887 (E_RNA) where: Base-Base interactions energy: -240.327 where: short stacking energy: -116.771 Base-Backbone interact. energy: -0.007 local terms energy: -120.862267 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -354.329581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.329581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.329581 (E_RNA) where: Base-Base interactions energy: -251.769 where: short stacking energy: -96.905 Base-Backbone interact. energy: -0.392 local terms energy: -102.167844 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -21.479 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: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -332.628377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.628377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.628377 (E_RNA) where: Base-Base interactions energy: -219.807 where: short stacking energy: -97.269 Base-Backbone interact. energy: -0.071 local terms energy: -112.749849 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -33.122 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: 94 Temperature: 1.100000 Total energy: -316.510905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.510905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.510905 (E_RNA) where: Base-Base interactions energy: -210.974 where: short stacking energy: -102.388 Base-Backbone interact. energy: 2.128 local terms energy: -107.664601 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -26.993 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: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -280.768494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.768494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.768494 (E_RNA) where: Base-Base interactions energy: -172.245 where: short stacking energy: -81.583 Base-Backbone interact. energy: -0.036 local terms energy: -108.486590 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -230.019011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.019011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.019011 (E_RNA) where: Base-Base interactions energy: -139.880 where: short stacking energy: -76.444 Base-Backbone interact. energy: -1.139 local terms energy: -89.000311 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -258.441832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.441832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.441832 (E_RNA) where: Base-Base interactions energy: -154.196 where: short stacking energy: -77.721 Base-Backbone interact. energy: -0.848 local terms energy: -103.398367 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -219.128600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.128600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.128600 (E_RNA) where: Base-Base interactions energy: -133.586 where: short stacking energy: -64.837 Base-Backbone interact. energy: -0.497 local terms energy: -85.045760 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -13.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -120.253200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.253200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.253200 (E_RNA) where: Base-Base interactions energy: -53.817 where: short stacking energy: -52.309 Base-Backbone interact. energy: -0.269 local terms energy: -66.167562 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -5.935 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: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -360.109628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.109628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.109628 (E_RNA) where: Base-Base interactions energy: -238.036 where: short stacking energy: -107.516 Base-Backbone interact. energy: -0.279 local terms energy: -121.794425 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -361.042747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.042747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.042747 (E_RNA) where: Base-Base interactions energy: -251.007 where: short stacking energy: -97.067 Base-Backbone interact. energy: -0.730 local terms energy: -109.306418 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -16.750 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -354.325398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.325398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.325398 (E_RNA) where: Base-Base interactions energy: -245.530 where: short stacking energy: -115.587 Base-Backbone interact. energy: -0.188 local terms energy: -108.606964 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -31.454 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: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -338.159835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.159835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.159835 (E_RNA) where: Base-Base interactions energy: -228.543 where: short stacking energy: -107.758 Base-Backbone interact. energy: -0.024 local terms energy: -109.592597 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -314.348552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.348552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.348552 (E_RNA) where: Base-Base interactions energy: -216.687 where: short stacking energy: -93.463 Base-Backbone interact. energy: -0.079 local terms energy: -97.583024 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -256.988368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.988368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.988368 (E_RNA) where: Base-Base interactions energy: -166.104 where: short stacking energy: -97.544 Base-Backbone interact. energy: -0.100 local terms energy: -90.784311 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -11.386 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: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -261.012994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.012994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.012994 (E_RNA) where: Base-Base interactions energy: -168.748 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.318 local terms energy: -91.946263 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -203.034478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.034478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.034478 (E_RNA) where: Base-Base interactions energy: -126.096 where: short stacking energy: -71.475 Base-Backbone interact. energy: 0.083 local terms energy: -77.021192 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -15.591 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: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -247.069220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.069220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.069220 (E_RNA) where: Base-Base interactions energy: -137.568 where: short stacking energy: -71.867 Base-Backbone interact. energy: -0.812 local terms energy: -108.689238 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -108.862204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.862204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.862204 (E_RNA) where: Base-Base interactions energy: -39.597 where: short stacking energy: -39.482 Base-Backbone interact. energy: -0.187 local terms energy: -69.077732 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -371.838066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.838066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.838066 (E_RNA) where: Base-Base interactions energy: -253.603 where: short stacking energy: -98.907 Base-Backbone interact. energy: -0.737 local terms energy: -117.497976 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -370.793540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.793540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.793540 (E_RNA) where: Base-Base interactions energy: -254.431 where: short stacking energy: -118.796 Base-Backbone interact. energy: 0.224 local terms energy: -116.587197 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -348.921197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.921197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.921197 (E_RNA) where: Base-Base interactions energy: -230.323 where: short stacking energy: -101.025 Base-Backbone interact. energy: -0.847 local terms energy: -117.750924 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -14.793 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -338.059212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.059212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.059212 (E_RNA) where: Base-Base interactions energy: -228.808 where: short stacking energy: -99.362 Base-Backbone interact. energy: -0.081 local terms energy: -109.170408 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -319.769250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.769250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.769250 (E_RNA) where: Base-Base interactions energy: -216.819 where: short stacking energy: -91.172 Base-Backbone interact. energy: -0.391 local terms energy: -102.558928 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -269.267982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.267982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.267982 (E_RNA) where: Base-Base interactions energy: -175.097 where: short stacking energy: -81.765 Base-Backbone interact. energy: -0.885 local terms energy: -93.286255 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -18.499 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: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -269.014958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.014958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.014958 (E_RNA) where: Base-Base interactions energy: -183.787 where: short stacking energy: -98.734 Base-Backbone interact. energy: -0.602 local terms energy: -84.625847 where: bonds (distance) C4'-P energy: -9.525 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -9.934 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: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -225.876481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.876481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.876481 (E_RNA) where: Base-Base interactions energy: -132.921 where: short stacking energy: -70.102 Base-Backbone interact. energy: 0.850 local terms energy: -93.805637 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -14.847 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: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -234.483031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.483031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.483031 (E_RNA) where: Base-Base interactions energy: -145.989 where: short stacking energy: -76.952 Base-Backbone interact. energy: 1.404 local terms energy: -89.898616 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -139.941126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.941126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.941126 (E_RNA) where: Base-Base interactions energy: -84.832 where: short stacking energy: -46.917 Base-Backbone interact. energy: 0.733 local terms energy: -55.841899 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -1.060 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -362.941507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.941507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.941507 (E_RNA) where: Base-Base interactions energy: -247.671 where: short stacking energy: -101.667 Base-Backbone interact. energy: -0.262 local terms energy: -115.008304 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -359.245323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.245323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.245323 (E_RNA) where: Base-Base interactions energy: -236.420 where: short stacking energy: -117.152 Base-Backbone interact. energy: -0.731 local terms energy: -122.094527 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -348.434745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.434745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.434745 (E_RNA) where: Base-Base interactions energy: -240.092 where: short stacking energy: -109.010 Base-Backbone interact. energy: -0.927 local terms energy: -107.415994 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -322.615098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.615098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.615098 (E_RNA) where: Base-Base interactions energy: -217.434 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.434 local terms energy: -104.746308 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -314.534296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.534296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.534296 (E_RNA) where: Base-Base interactions energy: -213.844 where: short stacking energy: -96.246 Base-Backbone interact. energy: -0.282 local terms energy: -100.408128 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -281.177026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.177026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.177026 (E_RNA) where: Base-Base interactions energy: -186.387 where: short stacking energy: -94.899 Base-Backbone interact. energy: 0.266 local terms energy: -95.056204 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -227.241612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.241612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.241612 (E_RNA) where: Base-Base interactions energy: -141.002 where: short stacking energy: -70.425 Base-Backbone interact. energy: -0.281 local terms energy: -85.959309 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -238.797922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.797922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.797922 (E_RNA) where: Base-Base interactions energy: -149.508 where: short stacking energy: -73.334 Base-Backbone interact. energy: -0.390 local terms energy: -88.899738 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -187.388787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.388787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.388787 (E_RNA) where: Base-Base interactions energy: -103.560 where: short stacking energy: -49.600 Base-Backbone interact. energy: -0.141 local terms energy: -83.687625 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -8.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -155.490865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.490865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.490865 (E_RNA) where: Base-Base interactions energy: -85.302 where: short stacking energy: -49.214 Base-Backbone interact. energy: -1.683 local terms energy: -68.505926 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -385.818804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.818804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.818804 (E_RNA) where: Base-Base interactions energy: -271.060 where: short stacking energy: -103.882 Base-Backbone interact. energy: -0.147 local terms energy: -114.611741 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -362.086719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.086719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.086719 (E_RNA) where: Base-Base interactions energy: -243.323 where: short stacking energy: -115.239 Base-Backbone interact. energy: -0.159 local terms energy: -118.604397 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -35.140 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: 98 Temperature: 1.000000 Total energy: -344.271416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.271416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.271416 (E_RNA) where: Base-Base interactions energy: -234.319 where: short stacking energy: -108.717 Base-Backbone interact. energy: -0.605 local terms energy: -109.347018 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -24.721 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: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -333.747972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.747972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.747972 (E_RNA) where: Base-Base interactions energy: -225.332 where: short stacking energy: -94.167 Base-Backbone interact. energy: -0.352 local terms energy: -108.063415 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -310.846304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.846304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.846304 (E_RNA) where: Base-Base interactions energy: -208.555 where: short stacking energy: -86.884 Base-Backbone interact. energy: -1.313 local terms energy: -100.978207 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -280.169798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.169798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.169798 (E_RNA) where: Base-Base interactions energy: -176.654 where: short stacking energy: -90.636 Base-Backbone interact. energy: -0.134 local terms energy: -103.382128 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -235.540299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.540299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.540299 (E_RNA) where: Base-Base interactions energy: -149.890 where: short stacking energy: -85.120 Base-Backbone interact. energy: -0.101 local terms energy: -85.549172 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -213.543557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.543557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.543557 (E_RNA) where: Base-Base interactions energy: -139.970 where: short stacking energy: -67.455 Base-Backbone interact. energy: 0.397 local terms energy: -73.971002 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -10.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -202.096446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.096446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.096446 (E_RNA) where: Base-Base interactions energy: -119.374 where: short stacking energy: -53.171 Base-Backbone interact. energy: -0.437 local terms energy: -82.285328 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -15.856 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: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -137.270920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.270920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.270920 (E_RNA) where: Base-Base interactions energy: -52.125 where: short stacking energy: -48.181 Base-Backbone interact. energy: -0.895 local terms energy: -84.251090 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -381.718614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.718614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.718614 (E_RNA) where: Base-Base interactions energy: -269.280 where: short stacking energy: -95.731 Base-Backbone interact. energy: -0.055 local terms energy: -112.383004 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -27.830 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -344.533540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.533540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.533540 (E_RNA) where: Base-Base interactions energy: -234.790 where: short stacking energy: -104.529 Base-Backbone interact. energy: -1.046 local terms energy: -108.697986 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -359.225929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.225929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.225929 (E_RNA) where: Base-Base interactions energy: -236.317 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.004 local terms energy: -122.904689 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -340.800725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.800725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.800725 (E_RNA) where: Base-Base interactions energy: -222.902 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.045 local terms energy: -117.853927 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -325.830995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.830995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.830995 (E_RNA) where: Base-Base interactions energy: -217.949 where: short stacking energy: -92.238 Base-Backbone interact. energy: -0.179 local terms energy: -107.703542 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -29.191 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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -241.233459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.233459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.233459 (E_RNA) where: Base-Base interactions energy: -143.796 where: short stacking energy: -74.889 Base-Backbone interact. energy: 0.027 local terms energy: -97.463987 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -268.797902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.797902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.797902 (E_RNA) where: Base-Base interactions energy: -174.624 where: short stacking energy: -80.324 Base-Backbone interact. energy: 0.535 local terms energy: -94.709092 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -9.815 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -203.323021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.323021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.323021 (E_RNA) where: Base-Base interactions energy: -123.737 where: short stacking energy: -68.314 Base-Backbone interact. energy: -0.426 local terms energy: -79.160545 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -17.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -197.796210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.796210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.796210 (E_RNA) where: Base-Base interactions energy: -110.386 where: short stacking energy: -49.022 Base-Backbone interact. energy: -0.319 local terms energy: -87.090357 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -123.160063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.160063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.160063 (E_RNA) where: Base-Base interactions energy: -49.327 where: short stacking energy: -48.585 Base-Backbone interact. energy: -0.824 local terms energy: -73.008859 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -375.622459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.622459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.622459 (E_RNA) where: Base-Base interactions energy: -264.154 where: short stacking energy: -103.139 Base-Backbone interact. energy: -0.465 local terms energy: -111.003465 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -355.488413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.488413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.488413 (E_RNA) where: Base-Base interactions energy: -243.485 where: short stacking energy: -110.436 Base-Backbone interact. energy: 0.650 local terms energy: -112.653443 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -32.640 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -343.984501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.984501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.984501 (E_RNA) where: Base-Base interactions energy: -238.532 where: short stacking energy: -90.277 Base-Backbone interact. energy: -0.165 local terms energy: -105.288220 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -351.442582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.442582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.442582 (E_RNA) where: Base-Base interactions energy: -228.197 where: short stacking energy: -113.104 Base-Backbone interact. energy: 0.068 local terms energy: -123.313840 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -34.130 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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -327.989590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.989590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.989590 (E_RNA) where: Base-Base interactions energy: -215.345 where: short stacking energy: -96.122 Base-Backbone interact. energy: 0.341 local terms energy: -112.985924 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -260.785263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.785263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.785263 (E_RNA) where: Base-Base interactions energy: -167.906 where: short stacking energy: -74.667 Base-Backbone interact. energy: 0.852 local terms energy: -93.731382 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -278.617584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.617584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.617584 (E_RNA) where: Base-Base interactions energy: -178.168 where: short stacking energy: -86.452 Base-Backbone interact. energy: -0.166 local terms energy: -100.283720 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -18.692 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: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -230.650952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.650952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.650952 (E_RNA) where: Base-Base interactions energy: -150.838 where: short stacking energy: -63.324 Base-Backbone interact. energy: -0.992 local terms energy: -78.821245 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -196.462893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.462893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.462893 (E_RNA) where: Base-Base interactions energy: -115.736 where: short stacking energy: -49.497 Base-Backbone interact. energy: -0.150 local terms energy: -80.576133 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -125.991234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.991234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.991234 (E_RNA) where: Base-Base interactions energy: -58.394 where: short stacking energy: -31.863 Base-Backbone interact. energy: -0.878 local terms energy: -66.719862 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -373.668472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.668472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.668472 (E_RNA) where: Base-Base interactions energy: -253.003 where: short stacking energy: -104.636 Base-Backbone interact. energy: -0.121 local terms energy: -120.544258 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -344.860689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.860689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.860689 (E_RNA) where: Base-Base interactions energy: -231.701 where: short stacking energy: -103.365 Base-Backbone interact. energy: 0.419 local terms energy: -113.578347 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -31.527 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -345.510961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.510961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.510961 (E_RNA) where: Base-Base interactions energy: -235.048 where: short stacking energy: -105.049 Base-Backbone interact. energy: -0.505 local terms energy: -109.958478 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -32.757 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -343.246401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.246401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.246401 (E_RNA) where: Base-Base interactions energy: -237.912 where: short stacking energy: -99.844 Base-Backbone interact. energy: -0.930 local terms energy: -104.404350 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -341.635803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.635803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.635803 (E_RNA) where: Base-Base interactions energy: -230.491 where: short stacking energy: -110.691 Base-Backbone interact. energy: -0.010 local terms energy: -111.135296 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -29.930 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -308.819356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.819356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.819356 (E_RNA) where: Base-Base interactions energy: -207.272 where: short stacking energy: -81.030 Base-Backbone interact. energy: -2.013 local terms energy: -99.533891 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -15.573 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: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -282.666194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.666194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.666194 (E_RNA) where: Base-Base interactions energy: -186.906 where: short stacking energy: -82.427 Base-Backbone interact. energy: -0.320 local terms energy: -95.440613 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -211.606902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.606902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.606902 (E_RNA) where: Base-Base interactions energy: -142.319 where: short stacking energy: -52.667 Base-Backbone interact. energy: -0.811 local terms energy: -68.477500 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: 2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -203.503102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.503102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.503102 (E_RNA) where: Base-Base interactions energy: -125.792 where: short stacking energy: -65.116 Base-Backbone interact. energy: -0.141 local terms energy: -77.570502 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -115.066435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.066435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.066435 (E_RNA) where: Base-Base interactions energy: -37.028 where: short stacking energy: -37.028 Base-Backbone interact. energy: 0.239 local terms energy: -78.277033 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -5.307 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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -359.683757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.683757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.683757 (E_RNA) where: Base-Base interactions energy: -239.982 where: short stacking energy: -112.376 Base-Backbone interact. energy: -1.176 local terms energy: -118.526311 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -365.507087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.507087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.507087 (E_RNA) where: Base-Base interactions energy: -243.488 where: short stacking energy: -96.447 Base-Backbone interact. energy: -0.476 local terms energy: -121.543391 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -342.269864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.269864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.269864 (E_RNA) where: Base-Base interactions energy: -231.561 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.464 local terms energy: -110.244754 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -325.837480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.837480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.837480 (E_RNA) where: Base-Base interactions energy: -215.928 where: short stacking energy: -96.224 Base-Backbone interact. energy: -1.010 local terms energy: -108.899530 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -297.012288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.012288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.012288 (E_RNA) where: Base-Base interactions energy: -193.286 where: short stacking energy: -85.309 Base-Backbone interact. energy: -1.296 local terms energy: -102.430083 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -16.282 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: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -326.704096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.704096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.704096 (E_RNA) where: Base-Base interactions energy: -216.480 where: short stacking energy: -97.245 Base-Backbone interact. energy: -0.128 local terms energy: -110.096977 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -286.605710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.605710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.605710 (E_RNA) where: Base-Base interactions energy: -190.995 where: short stacking energy: -92.289 Base-Backbone interact. energy: 1.226 local terms energy: -96.836378 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -229.839005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.839005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.839005 (E_RNA) where: Base-Base interactions energy: -139.815 where: short stacking energy: -62.170 Base-Backbone interact. energy: -0.233 local terms energy: -89.790927 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -207.549772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.549772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.549772 (E_RNA) where: Base-Base interactions energy: -120.964 where: short stacking energy: -57.918 Base-Backbone interact. energy: -0.580 local terms energy: -86.006131 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -8.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -114.546101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.546101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.546101 (E_RNA) where: Base-Base interactions energy: -42.395 where: short stacking energy: -42.296 Base-Backbone interact. energy: 0.227 local terms energy: -72.378145 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -360.858969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.858969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.858969 (E_RNA) where: Base-Base interactions energy: -237.088 where: short stacking energy: -111.655 Base-Backbone interact. energy: 0.864 local terms energy: -124.635037 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -358.411104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.411104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.411104 (E_RNA) where: Base-Base interactions energy: -247.470 where: short stacking energy: -98.695 Base-Backbone interact. energy: -0.087 local terms energy: -110.854276 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -16.312 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: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -337.006139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.006139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.006139 (E_RNA) where: Base-Base interactions energy: -226.012 where: short stacking energy: -93.574 Base-Backbone interact. energy: -0.369 local terms energy: -110.625845 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -339.916245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.916245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.916245 (E_RNA) where: Base-Base interactions energy: -233.702 where: short stacking energy: -103.680 Base-Backbone interact. energy: 2.265 local terms energy: -108.478849 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -27.486 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -329.991159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.991159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.991159 (E_RNA) where: Base-Base interactions energy: -227.178 where: short stacking energy: -95.513 Base-Backbone interact. energy: -0.046 local terms energy: -102.767070 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -19.310 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: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -297.771614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.771614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.771614 (E_RNA) where: Base-Base interactions energy: -199.713 where: short stacking energy: -93.267 Base-Backbone interact. energy: -0.434 local terms energy: -97.624317 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -18.828 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: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -303.579654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.579654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.579654 (E_RNA) where: Base-Base interactions energy: -196.402 where: short stacking energy: -92.653 Base-Backbone interact. energy: -0.392 local terms energy: -106.785811 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -245.018087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.018087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.018087 (E_RNA) where: Base-Base interactions energy: -150.404 where: short stacking energy: -63.323 Base-Backbone interact. energy: -0.771 local terms energy: -93.842708 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -210.225469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.225469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.225469 (E_RNA) where: Base-Base interactions energy: -122.729 where: short stacking energy: -69.179 Base-Backbone interact. energy: -0.214 local terms energy: -87.282106 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -147.858369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.858369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.858369 (E_RNA) where: Base-Base interactions energy: -80.571 where: short stacking energy: -49.691 Base-Backbone interact. energy: -1.105 local terms energy: -66.182084 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -371.265070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.265070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.265070 (E_RNA) where: Base-Base interactions energy: -251.654 where: short stacking energy: -103.274 Base-Backbone interact. energy: -0.426 local terms energy: -119.184977 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -15.370 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: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -341.158869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.158869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.158869 (E_RNA) where: Base-Base interactions energy: -221.924 where: short stacking energy: -94.223 Base-Backbone interact. energy: -1.105 local terms energy: -118.129272 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -339.007830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.007830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.007830 (E_RNA) where: Base-Base interactions energy: -242.330 where: short stacking energy: -101.645 Base-Backbone interact. energy: -0.776 local terms energy: -95.901685 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -339.069259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.069259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.069259 (E_RNA) where: Base-Base interactions energy: -229.882 where: short stacking energy: -101.018 Base-Backbone interact. energy: -0.234 local terms energy: -108.952788 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -300.913514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.913514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.913514 (E_RNA) where: Base-Base interactions energy: -199.737 where: short stacking energy: -91.318 Base-Backbone interact. energy: -0.383 local terms energy: -100.793816 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -306.511934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.511934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.511934 (E_RNA) where: Base-Base interactions energy: -202.966 where: short stacking energy: -96.299 Base-Backbone interact. energy: -0.427 local terms energy: -103.118464 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -13.278 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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -270.757180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.757180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.757180 (E_RNA) where: Base-Base interactions energy: -177.097 where: short stacking energy: -86.823 Base-Backbone interact. energy: -0.285 local terms energy: -93.375747 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -237.790188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.790188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.790188 (E_RNA) where: Base-Base interactions energy: -146.044 where: short stacking energy: -67.271 Base-Backbone interact. energy: -0.550 local terms energy: -91.196154 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -212.194926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.194926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.194926 (E_RNA) where: Base-Base interactions energy: -126.725 where: short stacking energy: -48.882 Base-Backbone interact. energy: -0.399 local terms energy: -85.071428 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -118.258123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.258123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.258123 (E_RNA) where: Base-Base interactions energy: -41.048 where: short stacking energy: -36.235 Base-Backbone interact. energy: -0.285 local terms energy: -76.925514 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -381.939033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.939033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.939033 (E_RNA) where: Base-Base interactions energy: -261.143 where: short stacking energy: -101.373 Base-Backbone interact. energy: -0.514 local terms energy: -120.282453 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -346.533894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.533894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.533894 (E_RNA) where: Base-Base interactions energy: -231.457 where: short stacking energy: -110.274 Base-Backbone interact. energy: -0.319 local terms energy: -114.758042 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -330.349475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.349475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.349475 (E_RNA) where: Base-Base interactions energy: -215.107 where: short stacking energy: -93.101 Base-Backbone interact. energy: -0.351 local terms energy: -114.890660 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -340.215646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.215646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.215646 (E_RNA) where: Base-Base interactions energy: -226.715 where: short stacking energy: -90.409 Base-Backbone interact. energy: -0.251 local terms energy: -113.249733 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -308.054134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.054134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.054134 (E_RNA) where: Base-Base interactions energy: -207.077 where: short stacking energy: -95.492 Base-Backbone interact. energy: 0.254 local terms energy: -101.230884 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -303.285978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.285978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.285978 (E_RNA) where: Base-Base interactions energy: -206.642 where: short stacking energy: -96.102 Base-Backbone interact. energy: -0.954 local terms energy: -95.690624 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -258.153852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.153852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.153852 (E_RNA) where: Base-Base interactions energy: -159.446 where: short stacking energy: -85.209 Base-Backbone interact. energy: -0.235 local terms energy: -98.472561 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -226.173636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.173636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.173636 (E_RNA) where: Base-Base interactions energy: -138.389 where: short stacking energy: -66.870 Base-Backbone interact. energy: -0.266 local terms energy: -87.518568 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -7.500 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -246.236632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.236632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.236632 (E_RNA) where: Base-Base interactions energy: -150.860 where: short stacking energy: -78.597 Base-Backbone interact. energy: -0.246 local terms energy: -95.130424 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -15.275 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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -109.930363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.930363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.930363 (E_RNA) where: Base-Base interactions energy: -38.868 where: short stacking energy: -31.396 Base-Backbone interact. energy: 2.585 local terms energy: -73.647259 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -370.929306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.929306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.929306 (E_RNA) where: Base-Base interactions energy: -255.389 where: short stacking energy: -100.751 Base-Backbone interact. energy: -0.477 local terms energy: -115.063609 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -357.973758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.973758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.973758 (E_RNA) where: Base-Base interactions energy: -240.801 where: short stacking energy: -113.906 Base-Backbone interact. energy: -0.378 local terms energy: -116.795217 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -16.906 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: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -340.496877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.496877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.496877 (E_RNA) where: Base-Base interactions energy: -224.418 where: short stacking energy: -99.912 Base-Backbone interact. energy: -0.016 local terms energy: -116.062230 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -30.322 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: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -340.110225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.110225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.110225 (E_RNA) where: Base-Base interactions energy: -225.572 where: short stacking energy: -102.502 Base-Backbone interact. energy: -0.045 local terms energy: -114.493409 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -294.995133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.995133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.995133 (E_RNA) where: Base-Base interactions energy: -185.574 where: short stacking energy: -96.605 Base-Backbone interact. energy: -0.421 local terms energy: -109.000581 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -297.674383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.674383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.674383 (E_RNA) where: Base-Base interactions energy: -202.844 where: short stacking energy: -87.645 Base-Backbone interact. energy: -0.727 local terms energy: -94.103636 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -21.897 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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -212.617190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.617190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.617190 (E_RNA) where: Base-Base interactions energy: -116.984 where: short stacking energy: -64.692 Base-Backbone interact. energy: -0.652 local terms energy: -94.980794 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -237.337904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.337904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.337904 (E_RNA) where: Base-Base interactions energy: -145.888 where: short stacking energy: -77.470 Base-Backbone interact. energy: 0.620 local terms energy: -92.069531 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -228.979241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.979241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.979241 (E_RNA) where: Base-Base interactions energy: -134.986 where: short stacking energy: -65.426 Base-Backbone interact. energy: -0.310 local terms energy: -93.682730 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -12.758 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: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -107.755362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.755362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.755362 (E_RNA) where: Base-Base interactions energy: -34.456 where: short stacking energy: -34.456 Base-Backbone interact. energy: -0.377 local terms energy: -72.922351 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -1.400 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: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -380.931239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.931239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.931239 (E_RNA) where: Base-Base interactions energy: -259.945 where: short stacking energy: -103.407 Base-Backbone interact. energy: 1.313 local terms energy: -122.299336 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -350.574183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.574183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.574183 (E_RNA) where: Base-Base interactions energy: -227.538 where: short stacking energy: -102.268 Base-Backbone interact. energy: -0.217 local terms energy: -122.819601 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -335.233563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.233563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.233563 (E_RNA) where: Base-Base interactions energy: -224.506 where: short stacking energy: -99.169 Base-Backbone interact. energy: -0.028 local terms energy: -110.699412 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -336.868460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.868460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.868460 (E_RNA) where: Base-Base interactions energy: -231.763 where: short stacking energy: -112.295 Base-Backbone interact. energy: -1.284 local terms energy: -103.822005 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -32.370 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -291.223892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.223892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.223892 (E_RNA) where: Base-Base interactions energy: -183.479 where: short stacking energy: -86.279 Base-Backbone interact. energy: -0.217 local terms energy: -107.527261 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -11.563 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: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -280.975511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.975511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.975511 (E_RNA) where: Base-Base interactions energy: -192.815 where: short stacking energy: -75.307 Base-Backbone interact. energy: 1.107 local terms energy: -89.267178 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -200.817904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.817904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.817904 (E_RNA) where: Base-Base interactions energy: -115.960 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.297 local terms energy: -84.561759 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -230.021139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.021139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.021139 (E_RNA) where: Base-Base interactions energy: -140.076 where: short stacking energy: -82.584 Base-Backbone interact. energy: 0.719 local terms energy: -90.664157 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -216.122392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.122392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.122392 (E_RNA) where: Base-Base interactions energy: -135.597 where: short stacking energy: -61.956 Base-Backbone interact. energy: -0.321 local terms energy: -80.204162 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -122.892429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.892429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.892429 (E_RNA) where: Base-Base interactions energy: -46.148 where: short stacking energy: -38.262 Base-Backbone interact. energy: -0.999 local terms energy: -75.744733 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -371.928450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.928450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.928450 (E_RNA) where: Base-Base interactions energy: -256.776 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.143 local terms energy: -115.008783 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -354.337392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.337392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.337392 (E_RNA) where: Base-Base interactions energy: -240.801 where: short stacking energy: -106.775 Base-Backbone interact. energy: -0.378 local terms energy: -113.158860 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -27.025 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: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -357.409908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.409908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.409908 (E_RNA) where: Base-Base interactions energy: -243.347 where: short stacking energy: -118.175 Base-Backbone interact. energy: -0.088 local terms energy: -113.974600 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -344.235723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.235723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.235723 (E_RNA) where: Base-Base interactions energy: -232.254 where: short stacking energy: -102.436 Base-Backbone interact. energy: -0.230 local terms energy: -111.751805 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -17.902 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -293.544790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.544790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.544790 (E_RNA) where: Base-Base interactions energy: -185.455 where: short stacking energy: -95.747 Base-Backbone interact. energy: -0.448 local terms energy: -107.641091 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -27.849 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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -287.323408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.323408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.323408 (E_RNA) where: Base-Base interactions energy: -186.200 where: short stacking energy: -77.944 Base-Backbone interact. energy: -0.825 local terms energy: -100.298292 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -241.908819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.908819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.908819 (E_RNA) where: Base-Base interactions energy: -152.167 where: short stacking energy: -83.306 Base-Backbone interact. energy: 0.662 local terms energy: -90.404241 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -19.026 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: 108 Temperature: 1.250000 Total energy: -191.818300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.818300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.818300 (E_RNA) where: Base-Base interactions energy: -121.872 where: short stacking energy: -62.975 Base-Backbone interact. energy: -0.685 local terms energy: -69.261075 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -229.435287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.435287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.435287 (E_RNA) where: Base-Base interactions energy: -141.219 where: short stacking energy: -62.883 Base-Backbone interact. energy: -0.219 local terms energy: -87.997740 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -13.525 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: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -112.974418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.974418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.974418 (E_RNA) where: Base-Base interactions energy: -43.871 where: short stacking energy: -38.993 Base-Backbone interact. energy: -0.275 local terms energy: -68.828824 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -365.389896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.389896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.389896 (E_RNA) where: Base-Base interactions energy: -248.224 where: short stacking energy: -100.490 Base-Backbone interact. energy: -0.479 local terms energy: -116.686672 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -347.425874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.425874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.425874 (E_RNA) where: Base-Base interactions energy: -233.575 where: short stacking energy: -112.381 Base-Backbone interact. energy: 0.272 local terms energy: -114.122714 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -342.758392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.758392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.758392 (E_RNA) where: Base-Base interactions energy: -233.157 where: short stacking energy: -103.473 Base-Backbone interact. energy: 0.192 local terms energy: -109.793472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -299.029020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.029020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.029020 (E_RNA) where: Base-Base interactions energy: -186.196 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.041 local terms energy: -112.792386 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -317.297528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.297528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.297528 (E_RNA) where: Base-Base interactions energy: -213.354 where: short stacking energy: -90.059 Base-Backbone interact. energy: 1.921 local terms energy: -105.864626 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -303.103229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.103229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.103229 (E_RNA) where: Base-Base interactions energy: -202.789 where: short stacking energy: -95.218 Base-Backbone interact. energy: -1.189 local terms energy: -99.124577 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -21.993 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: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -240.280362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.280362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.280362 (E_RNA) where: Base-Base interactions energy: -151.456 where: short stacking energy: -83.165 Base-Backbone interact. energy: 0.524 local terms energy: -89.348741 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -11.663 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: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -233.314200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.314200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.314200 (E_RNA) where: Base-Base interactions energy: -138.842 where: short stacking energy: -65.105 Base-Backbone interact. energy: -0.246 local terms energy: -94.226136 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -204.204511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.204511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.204511 (E_RNA) where: Base-Base interactions energy: -128.758 where: short stacking energy: -59.859 Base-Backbone interact. energy: 1.013 local terms energy: -76.459248 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -6.279 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: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -129.650962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.650962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.650962 (E_RNA) where: Base-Base interactions energy: -69.220 where: short stacking energy: -37.114 Base-Backbone interact. energy: 0.030 local terms energy: -60.461395 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -346.580438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.580438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.580438 (E_RNA) where: Base-Base interactions energy: -235.077 where: short stacking energy: -99.614 Base-Backbone interact. energy: -0.153 local terms energy: -111.350550 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -27.943 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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -372.024297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.024297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.024297 (E_RNA) where: Base-Base interactions energy: -260.821 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.557 local terms energy: -110.646405 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -350.756574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.756574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.756574 (E_RNA) where: Base-Base interactions energy: -238.679 where: short stacking energy: -104.916 Base-Backbone interact. energy: 0.413 local terms energy: -112.491447 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -320.786411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.786411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.786411 (E_RNA) where: Base-Base interactions energy: -195.011 where: short stacking energy: -109.310 Base-Backbone interact. energy: -0.000 local terms energy: -125.775340 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -36.093 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: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -331.982453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.982453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.982453 (E_RNA) where: Base-Base interactions energy: -219.621 where: short stacking energy: -99.511 Base-Backbone interact. energy: -0.048 local terms energy: -112.313526 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -297.972369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.972369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.972369 (E_RNA) where: Base-Base interactions energy: -191.775 where: short stacking energy: -76.515 Base-Backbone interact. energy: -0.405 local terms energy: -105.792906 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -14.153 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: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -248.091787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.091787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.091787 (E_RNA) where: Base-Base interactions energy: -153.959 where: short stacking energy: -78.206 Base-Backbone interact. energy: -1.098 local terms energy: -93.035072 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -14.399 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: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -236.001000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.001000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.001000 (E_RNA) where: Base-Base interactions energy: -151.595 where: short stacking energy: -73.221 Base-Backbone interact. energy: 4.015 local terms energy: -88.421513 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -7.913 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: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -191.898829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.898829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.898829 (E_RNA) where: Base-Base interactions energy: -106.820 where: short stacking energy: -59.294 Base-Backbone interact. energy: -0.026 local terms energy: -85.053537 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -129.525420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.525420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.525420 (E_RNA) where: Base-Base interactions energy: -60.209 where: short stacking energy: -19.901 Base-Backbone interact. energy: 0.603 local terms energy: -69.919123 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -8.087 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: 3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -350.934934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.934934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.934934 (E_RNA) where: Base-Base interactions energy: -241.384 where: short stacking energy: -100.331 Base-Backbone interact. energy: -0.278 local terms energy: -109.273025 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -22.144 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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -367.652418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.652418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.652418 (E_RNA) where: Base-Base interactions energy: -260.318 where: short stacking energy: -106.140 Base-Backbone interact. energy: -0.756 local terms energy: -106.578902 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -14.266 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: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -342.169584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.169584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.169584 (E_RNA) where: Base-Base interactions energy: -230.232 where: short stacking energy: -105.854 Base-Backbone interact. energy: -0.084 local terms energy: -111.853043 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -338.365803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.365803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.365803 (E_RNA) where: Base-Base interactions energy: -232.453 where: short stacking energy: -96.799 Base-Backbone interact. energy: -0.056 local terms energy: -105.856359 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -15.015 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -292.360635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.360635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.360635 (E_RNA) where: Base-Base interactions energy: -186.502 where: short stacking energy: -94.291 Base-Backbone interact. energy: 1.971 local terms energy: -107.829500 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -28.694 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -264.174272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.174272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.174272 (E_RNA) where: Base-Base interactions energy: -155.069 where: short stacking energy: -89.385 Base-Backbone interact. energy: -0.193 local terms energy: -108.912034 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -275.819242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.819242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.819242 (E_RNA) where: Base-Base interactions energy: -182.397 where: short stacking energy: -74.998 Base-Backbone interact. energy: -1.201 local terms energy: -92.221255 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -24.305 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: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -257.172926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.172926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.172926 (E_RNA) where: Base-Base interactions energy: -165.317 where: short stacking energy: -84.424 Base-Backbone interact. energy: 0.148 local terms energy: -92.003801 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -177.069385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.069385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.069385 (E_RNA) where: Base-Base interactions energy: -100.313 where: short stacking energy: -55.870 Base-Backbone interact. energy: 0.820 local terms energy: -77.575979 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -5.038 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: 111 Temperature: 1.350000 Total energy: -177.663125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.663125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.663125 (E_RNA) where: Base-Base interactions energy: -100.283 where: short stacking energy: -54.710 Base-Backbone interact. energy: -0.092 local terms energy: -77.288402 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -372.300760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.300760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.300760 (E_RNA) where: Base-Base interactions energy: -256.350 where: short stacking energy: -102.428 Base-Backbone interact. energy: -0.119 local terms energy: -115.831581 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -344.895002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.895002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.895002 (E_RNA) where: Base-Base interactions energy: -234.382 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.002 local terms energy: -110.510691 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -25.757 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -352.762554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.762554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.762554 (E_RNA) where: Base-Base interactions energy: -240.052 where: short stacking energy: -108.715 Base-Backbone interact. energy: -1.552 local terms energy: -111.158195 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -15.440 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: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -335.507217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.507217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.507217 (E_RNA) where: Base-Base interactions energy: -218.683 where: short stacking energy: -94.344 Base-Backbone interact. energy: -0.029 local terms energy: -116.795462 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -296.952458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.952458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.952458 (E_RNA) where: Base-Base interactions energy: -192.480 where: short stacking energy: -99.267 Base-Backbone interact. energy: -0.113 local terms energy: -104.359710 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -16.882 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -250.383240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.383240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.383240 (E_RNA) where: Base-Base interactions energy: -149.376 where: short stacking energy: -80.989 Base-Backbone interact. energy: 0.003 local terms energy: -101.010582 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -256.008791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.008791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.008791 (E_RNA) where: Base-Base interactions energy: -161.474 where: short stacking energy: -67.777 Base-Backbone interact. energy: -1.452 local terms energy: -93.082650 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -253.756165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.756165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.756165 (E_RNA) where: Base-Base interactions energy: -156.769 where: short stacking energy: -78.040 Base-Backbone interact. energy: 0.416 local terms energy: -97.403498 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -191.827687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.827687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.827687 (E_RNA) where: Base-Base interactions energy: -108.087 where: short stacking energy: -49.522 Base-Backbone interact. energy: -0.581 local terms energy: -83.159054 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -15.476 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: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -200.323800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.323800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.323800 (E_RNA) where: Base-Base interactions energy: -127.806 where: short stacking energy: -58.731 Base-Backbone interact. energy: -0.551 local terms energy: -71.966430 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -368.340171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.340171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.340171 (E_RNA) where: Base-Base interactions energy: -255.550 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.692 local terms energy: -112.098496 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -26.559 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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -350.866578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.866578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.866578 (E_RNA) where: Base-Base interactions energy: -242.703 where: short stacking energy: -107.905 Base-Backbone interact. energy: -0.070 local terms energy: -108.093825 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -336.004064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.004064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.004064 (E_RNA) where: Base-Base interactions energy: -230.576 where: short stacking energy: -92.634 Base-Backbone interact. energy: -0.800 local terms energy: -104.628121 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -22.031 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: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -344.301770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.301770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.301770 (E_RNA) where: Base-Base interactions energy: -236.657 where: short stacking energy: -103.338 Base-Backbone interact. energy: -0.481 local terms energy: -107.163837 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -284.467075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.467075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.467075 (E_RNA) where: Base-Base interactions energy: -184.047 where: short stacking energy: -92.112 Base-Backbone interact. energy: 0.851 local terms energy: -101.271246 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -14.960 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -258.676041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.676041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.676041 (E_RNA) where: Base-Base interactions energy: -177.502 where: short stacking energy: -65.167 Base-Backbone interact. energy: -0.908 local terms energy: -80.265600 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -10.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -232.110916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.110916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.110916 (E_RNA) where: Base-Base interactions energy: -139.404 where: short stacking energy: -73.459 Base-Backbone interact. energy: -0.061 local terms energy: -92.646662 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -240.148818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.148818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.148818 (E_RNA) where: Base-Base interactions energy: -149.375 where: short stacking energy: -74.283 Base-Backbone interact. energy: 3.019 local terms energy: -93.792568 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -13.258 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: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -192.054572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.054572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.054572 (E_RNA) where: Base-Base interactions energy: -111.680 where: short stacking energy: -55.032 Base-Backbone interact. energy: -0.611 local terms energy: -79.763951 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -207.228024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.228024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.228024 (E_RNA) where: Base-Base interactions energy: -126.579 where: short stacking energy: -58.434 Base-Backbone interact. energy: -0.142 local terms energy: -80.507201 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -368.109310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.109310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.109310 (E_RNA) where: Base-Base interactions energy: -253.826 where: short stacking energy: -92.601 Base-Backbone interact. energy: -0.629 local terms energy: -113.654314 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -355.259485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.259485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.259485 (E_RNA) where: Base-Base interactions energy: -239.630 where: short stacking energy: -111.236 Base-Backbone interact. energy: 1.570 local terms energy: -117.199335 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -18.529 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: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -327.831501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.831501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.831501 (E_RNA) where: Base-Base interactions energy: -224.424 where: short stacking energy: -97.027 Base-Backbone interact. energy: -0.587 local terms energy: -102.819921 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -335.857096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.857096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.857096 (E_RNA) where: Base-Base interactions energy: -224.909 where: short stacking energy: -93.166 Base-Backbone interact. energy: -0.121 local terms energy: -110.826577 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -273.002399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.002399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.002399 (E_RNA) where: Base-Base interactions energy: -172.656 where: short stacking energy: -78.629 Base-Backbone interact. energy: 0.865 local terms energy: -101.211610 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -16.114 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -278.009703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.009703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.009703 (E_RNA) where: Base-Base interactions energy: -177.191 where: short stacking energy: -90.217 Base-Backbone interact. energy: -0.001 local terms energy: -100.817638 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -256.283129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.283129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.283129 (E_RNA) where: Base-Base interactions energy: -165.838 where: short stacking energy: -84.312 Base-Backbone interact. energy: 1.003 local terms energy: -91.447821 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -17.704 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -208.666943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.666943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.666943 (E_RNA) where: Base-Base interactions energy: -128.690 where: short stacking energy: -65.035 Base-Backbone interact. energy: -0.284 local terms energy: -79.693225 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -8.625 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: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -188.574384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.574384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.574384 (E_RNA) where: Base-Base interactions energy: -104.789 where: short stacking energy: -55.373 Base-Backbone interact. energy: -0.264 local terms energy: -83.521493 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -14.666 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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -173.106971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.106971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.106971 (E_RNA) where: Base-Base interactions energy: -103.077 where: short stacking energy: -42.631 Base-Backbone interact. energy: -0.351 local terms energy: -69.678740 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -3.275 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: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -372.605634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.605634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.605634 (E_RNA) where: Base-Base interactions energy: -259.462 where: short stacking energy: -102.149 Base-Backbone interact. energy: -0.201 local terms energy: -112.942348 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -15.640 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: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -344.633829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.633829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.633829 (E_RNA) where: Base-Base interactions energy: -229.613 where: short stacking energy: -107.931 Base-Backbone interact. energy: -0.552 local terms energy: -114.468354 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -27.898 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: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -335.670932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.670932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.670932 (E_RNA) where: Base-Base interactions energy: -228.511 where: short stacking energy: -102.095 Base-Backbone interact. energy: -1.730 local terms energy: -105.429974 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -336.572584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.572584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.572584 (E_RNA) where: Base-Base interactions energy: -227.243 where: short stacking energy: -104.628 Base-Backbone interact. energy: 0.183 local terms energy: -109.512295 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -300.517839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.517839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.517839 (E_RNA) where: Base-Base interactions energy: -183.745 where: short stacking energy: -86.704 Base-Backbone interact. energy: -0.152 local terms energy: -116.621318 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -255.373138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.373138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.373138 (E_RNA) where: Base-Base interactions energy: -162.650 where: short stacking energy: -69.377 Base-Backbone interact. energy: 0.616 local terms energy: -93.339780 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -265.606898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.606898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.606898 (E_RNA) where: Base-Base interactions energy: -174.277 where: short stacking energy: -87.364 Base-Backbone interact. energy: -0.111 local terms energy: -91.219497 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -19.924 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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -199.042756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.042756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.042756 (E_RNA) where: Base-Base interactions energy: -119.239 where: short stacking energy: -60.102 Base-Backbone interact. energy: 0.641 local terms energy: -80.444723 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -227.248499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.248499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.248499 (E_RNA) where: Base-Base interactions energy: -136.373 where: short stacking energy: -65.996 Base-Backbone interact. energy: 2.648 local terms energy: -93.523714 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -14.698 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: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -163.913179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.913179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.913179 (E_RNA) where: Base-Base interactions energy: -91.409 where: short stacking energy: -43.985 Base-Backbone interact. energy: -0.510 local terms energy: -71.995082 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -371.191148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.191148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.191148 (E_RNA) where: Base-Base interactions energy: -255.896 where: short stacking energy: -104.794 Base-Backbone interact. energy: -0.090 local terms energy: -115.204337 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -26.572 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: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -342.667950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.667950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.667950 (E_RNA) where: Base-Base interactions energy: -232.054 where: short stacking energy: -102.803 Base-Backbone interact. energy: -0.111 local terms energy: -110.502824 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -356.089373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.089373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.089373 (E_RNA) where: Base-Base interactions energy: -245.197 where: short stacking energy: -116.445 Base-Backbone interact. energy: -0.142 local terms energy: -110.750255 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -33.896 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -339.652052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.652052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.652052 (E_RNA) where: Base-Base interactions energy: -227.233 where: short stacking energy: -104.206 Base-Backbone interact. energy: -0.930 local terms energy: -111.489599 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -28.327 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: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -283.209671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.209671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.209671 (E_RNA) where: Base-Base interactions energy: -186.142 where: short stacking energy: -91.252 Base-Backbone interact. energy: -0.439 local terms energy: -96.628980 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -16.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -289.711641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.711641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.711641 (E_RNA) where: Base-Base interactions energy: -192.888 where: short stacking energy: -90.434 Base-Backbone interact. energy: -0.299 local terms energy: -96.524338 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -16.083 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: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -207.953307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.953307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.953307 (E_RNA) where: Base-Base interactions energy: -122.923 where: short stacking energy: -72.142 Base-Backbone interact. energy: -0.082 local terms energy: -84.948238 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -18.521 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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -256.567729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.567729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.567729 (E_RNA) where: Base-Base interactions energy: -158.953 where: short stacking energy: -78.819 Base-Backbone interact. energy: 0.875 local terms energy: -98.489742 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -18.533 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: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -238.897507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.897507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.897507 (E_RNA) where: Base-Base interactions energy: -148.510 where: short stacking energy: -78.880 Base-Backbone interact. energy: -0.098 local terms energy: -90.289375 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -170.425509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.425509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.425509 (E_RNA) where: Base-Base interactions energy: -100.000 where: short stacking energy: -46.513 Base-Backbone interact. energy: -1.833 local terms energy: -68.591900 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -371.907572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.907572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.907572 (E_RNA) where: Base-Base interactions energy: -255.119 where: short stacking energy: -96.794 Base-Backbone interact. energy: -0.554 local terms energy: -116.234719 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -346.341361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.341361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.341361 (E_RNA) where: Base-Base interactions energy: -228.233 where: short stacking energy: -111.157 Base-Backbone interact. energy: 0.038 local terms energy: -118.146498 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -29.374 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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -339.579706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.579706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.579706 (E_RNA) where: Base-Base interactions energy: -232.700 where: short stacking energy: -99.724 Base-Backbone interact. energy: -0.078 local terms energy: -106.801841 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -335.354450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.354450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.354450 (E_RNA) where: Base-Base interactions energy: -222.063 where: short stacking energy: -92.954 Base-Backbone interact. energy: -1.197 local terms energy: -112.094858 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -267.613120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.613120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.613120 (E_RNA) where: Base-Base interactions energy: -181.354 where: short stacking energy: -87.274 Base-Backbone interact. energy: 0.105 local terms energy: -86.364261 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -209.591854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.591854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.591854 (E_RNA) where: Base-Base interactions energy: -122.617 where: short stacking energy: -62.614 Base-Backbone interact. energy: -0.136 local terms energy: -86.839143 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -241.490954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.490954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.490954 (E_RNA) where: Base-Base interactions energy: -145.324 where: short stacking energy: -74.376 Base-Backbone interact. energy: -0.422 local terms energy: -95.745829 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -17.413 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: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -212.084934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.084934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.084934 (E_RNA) where: Base-Base interactions energy: -131.790 where: short stacking energy: -69.849 Base-Backbone interact. energy: -0.785 local terms energy: -79.509907 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -213.024431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.024431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.024431 (E_RNA) where: Base-Base interactions energy: -144.133 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.963 local terms energy: -67.927854 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -2.235 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -174.272427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.272427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.272427 (E_RNA) where: Base-Base interactions energy: -99.175 where: short stacking energy: -47.096 Base-Backbone interact. energy: -0.281 local terms energy: -74.816230 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -358.452391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.452391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.452391 (E_RNA) where: Base-Base interactions energy: -240.296 where: short stacking energy: -102.520 Base-Backbone interact. energy: -0.811 local terms energy: -117.345048 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -359.186030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.186030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.186030 (E_RNA) where: Base-Base interactions energy: -244.192 where: short stacking energy: -98.897 Base-Backbone interact. energy: -0.514 local terms energy: -114.480376 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -20.660 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: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -334.781754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.781754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.781754 (E_RNA) where: Base-Base interactions energy: -225.527 where: short stacking energy: -96.470 Base-Backbone interact. energy: -0.834 local terms energy: -108.420163 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -334.791022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.791022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.791022 (E_RNA) where: Base-Base interactions energy: -235.155 where: short stacking energy: -94.940 Base-Backbone interact. energy: -0.165 local terms energy: -99.470197 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -288.163907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.163907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.163907 (E_RNA) where: Base-Base interactions energy: -190.070 where: short stacking energy: -84.593 Base-Backbone interact. energy: -0.646 local terms energy: -97.447475 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -230.606156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.606156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.606156 (E_RNA) where: Base-Base interactions energy: -140.391 where: short stacking energy: -70.238 Base-Backbone interact. energy: -0.299 local terms energy: -89.916269 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -244.302604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.302604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.302604 (E_RNA) where: Base-Base interactions energy: -151.580 where: short stacking energy: -59.897 Base-Backbone interact. energy: -0.225 local terms energy: -92.496746 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -235.887163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.887163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.887163 (E_RNA) where: Base-Base interactions energy: -154.378 where: short stacking energy: -88.709 Base-Backbone interact. energy: -0.538 local terms energy: -80.971458 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -14.799 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: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -265.965490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.965490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.965490 (E_RNA) where: Base-Base interactions energy: -178.930 where: short stacking energy: -76.471 Base-Backbone interact. energy: 0.599 local terms energy: -87.633836 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -16.419 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: 118 Temperature: 1.350000 Total energy: -187.415675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.415675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.415675 (E_RNA) where: Base-Base interactions energy: -116.660 where: short stacking energy: -42.130 Base-Backbone interact. energy: -0.594 local terms energy: -70.161758 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -353.758808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.758808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.758808 (E_RNA) where: Base-Base interactions energy: -238.206 where: short stacking energy: -112.269 Base-Backbone interact. energy: -0.007 local terms energy: -115.546080 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -17.390 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: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -362.243147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.243147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.243147 (E_RNA) where: Base-Base interactions energy: -249.265 where: short stacking energy: -90.987 Base-Backbone interact. energy: -0.407 local terms energy: -112.570918 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -22.106 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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -341.515274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.515274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.515274 (E_RNA) where: Base-Base interactions energy: -239.301 where: short stacking energy: -109.778 Base-Backbone interact. energy: -0.152 local terms energy: -102.062224 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -292.871158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.871158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.871158 (E_RNA) where: Base-Base interactions energy: -185.865 where: short stacking energy: -87.658 Base-Backbone interact. energy: -0.189 local terms energy: -106.817485 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -335.899849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.899849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.899849 (E_RNA) where: Base-Base interactions energy: -228.215 where: short stacking energy: -96.888 Base-Backbone interact. energy: -0.072 local terms energy: -107.612866 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -17.010 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: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -244.397529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.397529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.397529 (E_RNA) where: Base-Base interactions energy: -156.780 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.245 local terms energy: -87.372395 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -14.328 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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -242.330477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.330477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.330477 (E_RNA) where: Base-Base interactions energy: -158.718 where: short stacking energy: -79.168 Base-Backbone interact. energy: -0.444 local terms energy: -83.168446 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -12.754 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: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -242.911489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.911489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.911489 (E_RNA) where: Base-Base interactions energy: -147.030 where: short stacking energy: -74.471 Base-Backbone interact. energy: -0.284 local terms energy: -95.597745 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -196.850194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.850194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.850194 (E_RNA) where: Base-Base interactions energy: -126.363 where: short stacking energy: -49.005 Base-Backbone interact. energy: 0.266 local terms energy: -70.753707 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -11.979 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: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -190.971349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.971349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.971349 (E_RNA) where: Base-Base interactions energy: -110.408 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.173 local terms energy: -80.390614 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -366.784666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.784666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.784666 (E_RNA) where: Base-Base interactions energy: -255.775 where: short stacking energy: -98.239 Base-Backbone interact. energy: -0.727 local terms energy: -110.283086 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -26.814 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: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -353.096224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.096224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.096224 (E_RNA) where: Base-Base interactions energy: -233.035 where: short stacking energy: -101.900 Base-Backbone interact. energy: -0.248 local terms energy: -119.813067 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -354.623955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.623955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.623955 (E_RNA) where: Base-Base interactions energy: -236.750 where: short stacking energy: -108.913 Base-Backbone interact. energy: -0.165 local terms energy: -117.708730 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -296.656853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.656853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.656853 (E_RNA) where: Base-Base interactions energy: -195.310 where: short stacking energy: -91.363 Base-Backbone interact. energy: -0.362 local terms energy: -100.984246 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -329.624803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.624803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.624803 (E_RNA) where: Base-Base interactions energy: -215.835 where: short stacking energy: -100.159 Base-Backbone interact. energy: 0.307 local terms energy: -114.097326 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -259.598306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.598306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.598306 (E_RNA) where: Base-Base interactions energy: -173.304 where: short stacking energy: -77.623 Base-Backbone interact. energy: -0.193 local terms energy: -86.101454 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -16.340 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: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -242.995832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.995832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.995832 (E_RNA) where: Base-Base interactions energy: -143.671 where: short stacking energy: -75.503 Base-Backbone interact. energy: -0.079 local terms energy: -99.245777 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -251.478283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.478283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.478283 (E_RNA) where: Base-Base interactions energy: -157.811 where: short stacking energy: -74.355 Base-Backbone interact. energy: 1.136 local terms energy: -94.803558 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -182.135078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.135078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.135078 (E_RNA) where: Base-Base interactions energy: -109.816 where: short stacking energy: -54.550 Base-Backbone interact. energy: 1.098 local terms energy: -73.416441 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -108.121865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.121865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.121865 (E_RNA) where: Base-Base interactions energy: -39.366 where: short stacking energy: -39.144 Base-Backbone interact. energy: -0.198 local terms energy: -68.558497 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -371.692914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.692914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.692914 (E_RNA) where: Base-Base interactions energy: -260.178 where: short stacking energy: -106.831 Base-Backbone interact. energy: -0.620 local terms energy: -110.895273 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -356.727792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.727792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.727792 (E_RNA) where: Base-Base interactions energy: -233.472 where: short stacking energy: -107.079 Base-Backbone interact. energy: -0.018 local terms energy: -123.237799 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -16.920 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: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -332.472285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.472285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.472285 (E_RNA) where: Base-Base interactions energy: -223.183 where: short stacking energy: -106.406 Base-Backbone interact. energy: -0.243 local terms energy: -109.046009 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -338.217255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.217255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.217255 (E_RNA) where: Base-Base interactions energy: -222.790 where: short stacking energy: -92.600 Base-Backbone interact. energy: -0.139 local terms energy: -115.288796 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -281.932983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.932983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.932983 (E_RNA) where: Base-Base interactions energy: -178.460 where: short stacking energy: -90.096 Base-Backbone interact. energy: -0.485 local terms energy: -102.988125 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -240.158925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.158925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.158925 (E_RNA) where: Base-Base interactions energy: -153.210 where: short stacking energy: -74.940 Base-Backbone interact. energy: -0.273 local terms energy: -86.676491 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -266.519814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.519814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.519814 (E_RNA) where: Base-Base interactions energy: -178.915 where: short stacking energy: -79.405 Base-Backbone interact. energy: -0.342 local terms energy: -87.262066 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -248.357211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.357211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.357211 (E_RNA) where: Base-Base interactions energy: -167.766 where: short stacking energy: -85.826 Base-Backbone interact. energy: -0.814 local terms energy: -79.777435 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -13.675 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: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -184.729903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.729903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.729903 (E_RNA) where: Base-Base interactions energy: -98.449 where: short stacking energy: -58.232 Base-Backbone interact. energy: -0.242 local terms energy: -86.038914 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -114.446908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.446908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.446908 (E_RNA) where: Base-Base interactions energy: -45.404 where: short stacking energy: -31.410 Base-Backbone interact. energy: 0.094 local terms energy: -69.136746 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -370.247575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.247575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.247575 (E_RNA) where: Base-Base interactions energy: -260.882 where: short stacking energy: -106.501 Base-Backbone interact. energy: -0.184 local terms energy: -109.182109 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -345.717124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.717124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.717124 (E_RNA) where: Base-Base interactions energy: -234.056 where: short stacking energy: -102.234 Base-Backbone interact. energy: -0.212 local terms energy: -111.449416 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -15.739 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: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -328.269065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.269065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.269065 (E_RNA) where: Base-Base interactions energy: -227.082 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.020 local terms energy: -101.166640 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -323.190990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.190990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.190990 (E_RNA) where: Base-Base interactions energy: -209.457 where: short stacking energy: -91.913 Base-Backbone interact. energy: -0.067 local terms energy: -113.667005 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -30.389 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: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -282.980802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.980802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.980802 (E_RNA) where: Base-Base interactions energy: -182.502 where: short stacking energy: -94.253 Base-Backbone interact. energy: -0.205 local terms energy: -100.273970 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -231.415649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.415649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.415649 (E_RNA) where: Base-Base interactions energy: -141.356 where: short stacking energy: -70.185 Base-Backbone interact. energy: -0.134 local terms energy: -89.925613 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -261.148692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.148692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.148692 (E_RNA) where: Base-Base interactions energy: -167.294 where: short stacking energy: -90.450 Base-Backbone interact. energy: -0.041 local terms energy: -93.813674 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -212.928558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.928558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.928558 (E_RNA) where: Base-Base interactions energy: -123.747 where: short stacking energy: -56.841 Base-Backbone interact. energy: -0.744 local terms energy: -88.437406 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -200.573131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.573131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.573131 (E_RNA) where: Base-Base interactions energy: -115.290 where: short stacking energy: -68.670 Base-Backbone interact. energy: 0.614 local terms energy: -85.897442 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -104.673235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.673235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.673235 (E_RNA) where: Base-Base interactions energy: -38.657 where: short stacking energy: -35.931 Base-Backbone interact. energy: -0.268 local terms energy: -65.748924 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -369.265369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.265369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.265369 (E_RNA) where: Base-Base interactions energy: -256.853 where: short stacking energy: -104.736 Base-Backbone interact. energy: -1.130 local terms energy: -111.282087 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -354.505042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.505042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.505042 (E_RNA) where: Base-Base interactions energy: -233.233 where: short stacking energy: -100.702 Base-Backbone interact. energy: 0.255 local terms energy: -121.526745 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -347.330640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.330640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.330640 (E_RNA) where: Base-Base interactions energy: -234.554 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.087 local terms energy: -112.690501 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -29.574 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -332.427967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.427967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.427967 (E_RNA) where: Base-Base interactions energy: -218.459 where: short stacking energy: -99.794 Base-Backbone interact. energy: -2.477 local terms energy: -111.492070 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -287.285844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.285844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.285844 (E_RNA) where: Base-Base interactions energy: -190.944 where: short stacking energy: -85.769 Base-Backbone interact. energy: -1.570 local terms energy: -94.772716 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -268.094275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.094275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.094275 (E_RNA) where: Base-Base interactions energy: -167.579 where: short stacking energy: -83.546 Base-Backbone interact. energy: -1.764 local terms energy: -98.751292 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -202.317467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.317467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.317467 (E_RNA) where: Base-Base interactions energy: -118.476 where: short stacking energy: -72.006 Base-Backbone interact. energy: 0.923 local terms energy: -84.764672 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -207.097113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.097113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.097113 (E_RNA) where: Base-Base interactions energy: -110.811 where: short stacking energy: -62.855 Base-Backbone interact. energy: 0.034 local terms energy: -96.319302 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -210.714551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.714551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.714551 (E_RNA) where: Base-Base interactions energy: -124.107 where: short stacking energy: -64.076 Base-Backbone interact. energy: -0.116 local terms energy: -86.491411 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -119.088528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.088528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.088528 (E_RNA) where: Base-Base interactions energy: -49.222 where: short stacking energy: -40.439 Base-Backbone interact. energy: 3.565 local terms energy: -73.431327 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -382.104454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.104454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104454 (E_RNA) where: Base-Base interactions energy: -269.557 where: short stacking energy: -109.538 Base-Backbone interact. energy: -0.068 local terms energy: -112.479299 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -15.175 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: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -349.578727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.578727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.578727 (E_RNA) where: Base-Base interactions energy: -241.151 where: short stacking energy: -109.023 Base-Backbone interact. energy: 0.623 local terms energy: -109.050301 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -14.362 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: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -335.756271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.756271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.756271 (E_RNA) where: Base-Base interactions energy: -217.999 where: short stacking energy: -94.543 Base-Backbone interact. energy: -0.319 local terms energy: -117.438365 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -344.165601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.165601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.165601 (E_RNA) where: Base-Base interactions energy: -235.762 where: short stacking energy: -103.704 Base-Backbone interact. energy: -0.105 local terms energy: -108.297975 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -255.055917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.055917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.055917 (E_RNA) where: Base-Base interactions energy: -156.157 where: short stacking energy: -81.418 Base-Backbone interact. energy: -0.182 local terms energy: -98.716106 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -265.690734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.690734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.690734 (E_RNA) where: Base-Base interactions energy: -166.948 where: short stacking energy: -80.695 Base-Backbone interact. energy: -0.182 local terms energy: -98.561326 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -13.002 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -208.671461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.671461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.671461 (E_RNA) where: Base-Base interactions energy: -121.474 where: short stacking energy: -63.698 Base-Backbone interact. energy: -0.870 local terms energy: -86.327675 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -199.500379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.500379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.500379 (E_RNA) where: Base-Base interactions energy: -110.681 where: short stacking energy: -54.747 Base-Backbone interact. energy: -0.100 local terms energy: -88.719646 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -14.948 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: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -123.456453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.456453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.456453 (E_RNA) where: Base-Base interactions energy: -45.690 where: short stacking energy: -39.983 Base-Backbone interact. energy: -0.424 local terms energy: -77.342788 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -214.168093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.168093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.168093 (E_RNA) where: Base-Base interactions energy: -120.234 where: short stacking energy: -61.671 Base-Backbone interact. energy: -0.766 local terms energy: -93.168192 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -370.857364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.857364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.857364 (E_RNA) where: Base-Base interactions energy: -252.157 where: short stacking energy: -110.576 Base-Backbone interact. energy: -0.150 local terms energy: -118.550449 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -360.194557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.194557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.194557 (E_RNA) where: Base-Base interactions energy: -236.841 where: short stacking energy: -113.221 Base-Backbone interact. energy: 0.059 local terms energy: -123.412133 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -331.515625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.515625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.515625 (E_RNA) where: Base-Base interactions energy: -226.265 where: short stacking energy: -103.541 Base-Backbone interact. energy: -0.152 local terms energy: -105.099107 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -18.793 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -345.612359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.612359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.612359 (E_RNA) where: Base-Base interactions energy: -238.446 where: short stacking energy: -113.208 Base-Backbone interact. energy: -0.015 local terms energy: -107.151299 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -288.505551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.505551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.505551 (E_RNA) where: Base-Base interactions energy: -184.196 where: short stacking energy: -100.310 Base-Backbone interact. energy: 0.129 local terms energy: -104.438456 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -15.404 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: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -222.086468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.086468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.086468 (E_RNA) where: Base-Base interactions energy: -136.587 where: short stacking energy: -73.451 Base-Backbone interact. energy: -0.448 local terms energy: -85.051759 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -239.976728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.976728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.976728 (E_RNA) where: Base-Base interactions energy: -158.582 where: short stacking energy: -72.295 Base-Backbone interact. energy: -0.403 local terms energy: -80.992047 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -13.891 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: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -198.733018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.733018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.733018 (E_RNA) where: Base-Base interactions energy: -122.352 where: short stacking energy: -67.622 Base-Backbone interact. energy: -0.131 local terms energy: -76.250886 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -109.403854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.403854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.403854 (E_RNA) where: Base-Base interactions energy: -36.841 where: short stacking energy: -33.507 Base-Backbone interact. energy: 0.238 local terms energy: -72.801244 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -167.580917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.580917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.580917 (E_RNA) where: Base-Base interactions energy: -99.877 where: short stacking energy: -48.167 Base-Backbone interact. energy: -0.308 local terms energy: -67.396012 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -10.239 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -7.158 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: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -372.719449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.719449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.719449 (E_RNA) where: Base-Base interactions energy: -259.037 where: short stacking energy: -109.417 Base-Backbone interact. energy: -0.089 local terms energy: -113.593290 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -343.573762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.573762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.573762 (E_RNA) where: Base-Base interactions energy: -231.646 where: short stacking energy: -107.713 Base-Backbone interact. energy: 0.140 local terms energy: -112.068100 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -337.058095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.058095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.058095 (E_RNA) where: Base-Base interactions energy: -230.603 where: short stacking energy: -100.603 Base-Backbone interact. energy: -0.662 local terms energy: -105.793445 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -331.516138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.516138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.516138 (E_RNA) where: Base-Base interactions energy: -229.271 where: short stacking energy: -97.860 Base-Backbone interact. energy: -0.381 local terms energy: -101.863922 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -14.691 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: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -301.429751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.429751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.429751 (E_RNA) where: Base-Base interactions energy: -190.426 where: short stacking energy: -96.673 Base-Backbone interact. energy: 0.306 local terms energy: -111.309687 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -255.168670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.168670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.168670 (E_RNA) where: Base-Base interactions energy: -154.359 where: short stacking energy: -81.477 Base-Backbone interact. energy: -0.376 local terms energy: -100.433478 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -245.524072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.524072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.524072 (E_RNA) where: Base-Base interactions energy: -158.485 where: short stacking energy: -84.323 Base-Backbone interact. energy: -0.101 local terms energy: -86.938457 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -203.052658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.052658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.052658 (E_RNA) where: Base-Base interactions energy: -104.921 where: short stacking energy: -65.840 Base-Backbone interact. energy: -0.123 local terms energy: -98.009027 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -22.850 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: 126 Temperature: 1.300000 Total energy: -118.571866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.571866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.571866 (E_RNA) where: Base-Base interactions energy: -45.820 where: short stacking energy: -45.820 Base-Backbone interact. energy: -0.171 local terms energy: -72.580847 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: 0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -104.753681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.753681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.753681 (E_RNA) where: Base-Base interactions energy: -36.839 where: short stacking energy: -28.860 Base-Backbone interact. energy: -0.295 local terms energy: -67.619712 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -384.020337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.020337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.020337 (E_RNA) where: Base-Base interactions energy: -263.860 where: short stacking energy: -104.373 Base-Backbone interact. energy: -0.740 local terms energy: -119.420263 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.400 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -347.358225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.358225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.358225 (E_RNA) where: Base-Base interactions energy: -232.824 where: short stacking energy: -106.405 Base-Backbone interact. energy: -0.118 local terms energy: -114.416076 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -17.430 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: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -333.343623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.343623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.343623 (E_RNA) where: Base-Base interactions energy: -221.298 where: short stacking energy: -100.623 Base-Backbone interact. energy: -0.946 local terms energy: -111.099519 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -348.189821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.189821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.189821 (E_RNA) where: Base-Base interactions energy: -228.291 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.061 local terms energy: -119.838268 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -326.591084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.591084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.591084 (E_RNA) where: Base-Base interactions energy: -211.907 where: short stacking energy: -117.091 Base-Backbone interact. energy: -0.186 local terms energy: -114.498032 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -31.014 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: 127 Temperature: 1.150000 Total energy: -270.330602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.330602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.330602 (E_RNA) where: Base-Base interactions energy: -170.513 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.269 local terms energy: -99.548527 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -248.268699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.268699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.268699 (E_RNA) where: Base-Base interactions energy: -164.078 where: short stacking energy: -77.515 Base-Backbone interact. energy: -0.322 local terms energy: -83.868543 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -204.924561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.924561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.924561 (E_RNA) where: Base-Base interactions energy: -135.497 where: short stacking energy: -57.128 Base-Backbone interact. energy: -0.473 local terms energy: -68.954412 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -121.759183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.759183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.759183 (E_RNA) where: Base-Base interactions energy: -53.521 where: short stacking energy: -53.521 Base-Backbone interact. energy: -0.014 local terms energy: -68.223797 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -129.652305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.652305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.652305 (E_RNA) where: Base-Base interactions energy: -63.247 where: short stacking energy: -41.895 Base-Backbone interact. energy: 1.822 local terms energy: -68.227214 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: 0.068 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: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -381.754932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.754932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.754932 (E_RNA) where: Base-Base interactions energy: -268.197 where: short stacking energy: -104.532 Base-Backbone interact. energy: -0.125 local terms energy: -113.433083 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -348.639233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639233 (E_RNA) where: Base-Base interactions energy: -231.264 where: short stacking energy: -106.538 Base-Backbone interact. energy: -0.119 local terms energy: -117.256521 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -342.239693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.239693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.239693 (E_RNA) where: Base-Base interactions energy: -232.110 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.557 local terms energy: -109.572026 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -341.656209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.656209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.656209 (E_RNA) where: Base-Base interactions energy: -232.285 where: short stacking energy: -106.889 Base-Backbone interact. energy: -0.081 local terms energy: -109.290142 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -14.441 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: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -272.576479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.576479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.576479 (E_RNA) where: Base-Base interactions energy: -172.353 where: short stacking energy: -88.822 Base-Backbone interact. energy: -0.728 local terms energy: -99.496220 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -276.553844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.553844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.553844 (E_RNA) where: Base-Base interactions energy: -175.445 where: short stacking energy: -95.294 Base-Backbone interact. energy: -0.062 local terms energy: -101.046640 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -261.556697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.556697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.556697 (E_RNA) where: Base-Base interactions energy: -164.325 where: short stacking energy: -79.036 Base-Backbone interact. energy: -1.144 local terms energy: -96.087751 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -191.849179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.849179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.849179 (E_RNA) where: Base-Base interactions energy: -104.159 where: short stacking energy: -64.823 Base-Backbone interact. energy: 0.523 local terms energy: -88.213602 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -14.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -166.928389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.928389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.928389 (E_RNA) where: Base-Base interactions energy: -108.735 where: short stacking energy: -48.591 Base-Backbone interact. energy: -0.117 local terms energy: -58.075957 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: 0.776 tors. eta vs tors. theta energy: 4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -117.034805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.034805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.034805 (E_RNA) where: Base-Base interactions energy: -40.126 where: short stacking energy: -38.318 Base-Backbone interact. energy: -0.102 local terms energy: -76.807092 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -379.094954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.094954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.094954 (E_RNA) where: Base-Base interactions energy: -267.484 where: short stacking energy: -99.086 Base-Backbone interact. energy: 0.159 local terms energy: -111.770465 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -360.716869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.716869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.716869 (E_RNA) where: Base-Base interactions energy: -237.534 where: short stacking energy: -109.521 Base-Backbone interact. energy: -0.100 local terms energy: -123.083219 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -349.631093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.631093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.631093 (E_RNA) where: Base-Base interactions energy: -231.763 where: short stacking energy: -108.629 Base-Backbone interact. energy: -1.814 local terms energy: -116.054417 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -16.780 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: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -329.443665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.443665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.443665 (E_RNA) where: Base-Base interactions energy: -220.057 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.473 local terms energy: -108.913518 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -27.526 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: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -287.233398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.233398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.233398 (E_RNA) where: Base-Base interactions energy: -181.942 where: short stacking energy: -97.352 Base-Backbone interact. energy: -0.315 local terms energy: -104.976627 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -17.763 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -283.396710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.396710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.396710 (E_RNA) where: Base-Base interactions energy: -176.086 where: short stacking energy: -89.291 Base-Backbone interact. energy: -0.149 local terms energy: -107.162693 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -256.234149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.234149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.234149 (E_RNA) where: Base-Base interactions energy: -158.228 where: short stacking energy: -82.425 Base-Backbone interact. energy: -0.558 local terms energy: -97.448054 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -193.737040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.737040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.737040 (E_RNA) where: Base-Base interactions energy: -116.650 where: short stacking energy: -53.594 Base-Backbone interact. energy: -0.443 local terms energy: -76.644508 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -190.987131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.987131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.987131 (E_RNA) where: Base-Base interactions energy: -111.168 where: short stacking energy: -68.781 Base-Backbone interact. energy: -0.112 local terms energy: -79.706771 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -9.207 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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -108.538380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.538380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.538380 (E_RNA) where: Base-Base interactions energy: -43.740 where: short stacking energy: -21.951 Base-Backbone interact. energy: -0.276 local terms energy: -64.522640 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: 3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -361.940827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.940827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.940827 (E_RNA) where: Base-Base interactions energy: -240.629 where: short stacking energy: -110.280 Base-Backbone interact. energy: -0.447 local terms energy: -120.865374 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -366.305696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.305696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.305696 (E_RNA) where: Base-Base interactions energy: -256.567 where: short stacking energy: -100.380 Base-Backbone interact. energy: 0.141 local terms energy: -109.880209 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -347.079849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.079849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.079849 (E_RNA) where: Base-Base interactions energy: -234.720 where: short stacking energy: -95.953 Base-Backbone interact. energy: -0.410 local terms energy: -111.950193 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -15.827 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -339.033371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.033371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.033371 (E_RNA) where: Base-Base interactions energy: -236.048 where: short stacking energy: -103.798 Base-Backbone interact. energy: 0.585 local terms energy: -103.569898 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -291.419722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.419722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.419722 (E_RNA) where: Base-Base interactions energy: -189.938 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.788 local terms energy: -100.694252 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -26.506 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: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -262.188913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.188913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.188913 (E_RNA) where: Base-Base interactions energy: -164.260 where: short stacking energy: -84.110 Base-Backbone interact. energy: -0.107 local terms energy: -97.821497 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -10.471 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: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -245.449536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.449536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.449536 (E_RNA) where: Base-Base interactions energy: -145.462 where: short stacking energy: -75.473 Base-Backbone interact. energy: -0.256 local terms energy: -99.731362 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -210.469668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.469668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.469668 (E_RNA) where: Base-Base interactions energy: -137.023 where: short stacking energy: -57.710 Base-Backbone interact. energy: -0.050 local terms energy: -73.396531 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -219.794474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.794474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.794474 (E_RNA) where: Base-Base interactions energy: -143.172 where: short stacking energy: -66.102 Base-Backbone interact. energy: -0.300 local terms energy: -76.322090 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -107.484691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.484691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.484691 (E_RNA) where: Base-Base interactions energy: -38.966 where: short stacking energy: -35.240 Base-Backbone interact. energy: -0.312 local terms energy: -68.206665 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: 5.270 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -352.723197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.723197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.723197 (E_RNA) where: Base-Base interactions energy: -231.933 where: short stacking energy: -107.480 Base-Backbone interact. energy: -0.161 local terms energy: -120.628783 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -16.875 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: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -371.415064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.415064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.415064 (E_RNA) where: Base-Base interactions energy: -258.785 where: short stacking energy: -104.282 Base-Backbone interact. energy: -0.524 local terms energy: -112.106436 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -340.956289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.956289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.956289 (E_RNA) where: Base-Base interactions energy: -227.172 where: short stacking energy: -108.122 Base-Backbone interact. energy: -0.828 local terms energy: -112.956649 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -306.512265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.512265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.512265 (E_RNA) where: Base-Base interactions energy: -198.731 where: short stacking energy: -98.323 Base-Backbone interact. energy: -0.260 local terms energy: -107.521220 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -332.296729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.296729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.296729 (E_RNA) where: Base-Base interactions energy: -215.980 where: short stacking energy: -100.416 Base-Backbone interact. energy: -1.916 local terms energy: -114.400657 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -280.671646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.671646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.671646 (E_RNA) where: Base-Base interactions energy: -187.854 where: short stacking energy: -85.099 Base-Backbone interact. energy: 1.099 local terms energy: -93.917012 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -21.666 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: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -248.843473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.843473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.843473 (E_RNA) where: Base-Base interactions energy: -144.464 where: short stacking energy: -85.517 Base-Backbone interact. energy: 0.775 local terms energy: -105.154330 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -19.991 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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -195.458997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.458997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.458997 (E_RNA) where: Base-Base interactions energy: -122.345 where: short stacking energy: -66.689 Base-Backbone interact. energy: 0.927 local terms energy: -74.041332 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -238.426424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.426424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.426424 (E_RNA) where: Base-Base interactions energy: -151.243 where: short stacking energy: -61.421 Base-Backbone interact. energy: 0.203 local terms energy: -87.386171 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -137.878401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.878401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.878401 (E_RNA) where: Base-Base interactions energy: -54.132 where: short stacking energy: -54.132 Base-Backbone interact. energy: 0.640 local terms energy: -84.385901 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -8.060 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: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -367.560474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.560474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.560474 (E_RNA) where: Base-Base interactions energy: -259.500 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.308 local terms energy: -107.753099 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -360.905634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.905634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.905634 (E_RNA) where: Base-Base interactions energy: -245.133 where: short stacking energy: -115.142 Base-Backbone interact. energy: -0.018 local terms energy: -115.754414 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -30.212 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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -336.015322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.015322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.015322 (E_RNA) where: Base-Base interactions energy: -231.212 where: short stacking energy: -109.550 Base-Backbone interact. energy: -0.313 local terms energy: -104.490290 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -305.791237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.791237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.791237 (E_RNA) where: Base-Base interactions energy: -201.367 where: short stacking energy: -99.281 Base-Backbone interact. energy: -0.092 local terms energy: -104.332418 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -27.633 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: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -279.821195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.821195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.821195 (E_RNA) where: Base-Base interactions energy: -181.962 where: short stacking energy: -89.406 Base-Backbone interact. energy: 0.309 local terms energy: -98.167915 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -25.157 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: 132 Temperature: 1.150000 Total energy: -331.593551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.593551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.593551 (E_RNA) where: Base-Base interactions energy: -233.753 where: short stacking energy: -100.458 Base-Backbone interact. energy: -0.487 local terms energy: -97.353142 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -233.506953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.506953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.506953 (E_RNA) where: Base-Base interactions energy: -140.495 where: short stacking energy: -79.244 Base-Backbone interact. energy: -0.886 local terms energy: -92.125864 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -238.087887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.087887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.087887 (E_RNA) where: Base-Base interactions energy: -145.861 where: short stacking energy: -63.821 Base-Backbone interact. energy: -0.213 local terms energy: -92.014579 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -19.966 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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -208.171425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.171425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.171425 (E_RNA) where: Base-Base interactions energy: -131.578 where: short stacking energy: -59.176 Base-Backbone interact. energy: 0.173 local terms energy: -76.766532 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -125.495011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.495011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.495011 (E_RNA) where: Base-Base interactions energy: -46.688 where: short stacking energy: -46.557 Base-Backbone interact. energy: -0.146 local terms energy: -78.660883 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -373.339121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.339121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.339121 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.237 local terms energy: -112.676010 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -356.373087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.373087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.373087 (E_RNA) where: Base-Base interactions energy: -236.567 where: short stacking energy: -107.973 Base-Backbone interact. energy: -1.149 local terms energy: -118.657360 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -346.393682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.393682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.393682 (E_RNA) where: Base-Base interactions energy: -232.144 where: short stacking energy: -109.163 Base-Backbone interact. energy: -0.498 local terms energy: -113.751834 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -30.010 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -295.108321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.108321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.108321 (E_RNA) where: Base-Base interactions energy: -195.555 where: short stacking energy: -90.467 Base-Backbone interact. energy: -0.078 local terms energy: -99.475479 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -27.315 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: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -279.871589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.871589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.871589 (E_RNA) where: Base-Base interactions energy: -181.224 where: short stacking energy: -104.058 Base-Backbone interact. energy: -0.089 local terms energy: -98.558946 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -314.677420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.677420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.677420 (E_RNA) where: Base-Base interactions energy: -218.043 where: short stacking energy: -84.841 Base-Backbone interact. energy: -0.482 local terms energy: -96.152335 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -260.301847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.301847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.301847 (E_RNA) where: Base-Base interactions energy: -155.365 where: short stacking energy: -86.641 Base-Backbone interact. energy: -0.031 local terms energy: -104.906445 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -242.974140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.974140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.974140 (E_RNA) where: Base-Base interactions energy: -156.051 where: short stacking energy: -68.141 Base-Backbone interact. energy: -0.470 local terms energy: -86.452977 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -206.442160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.442160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.442160 (E_RNA) where: Base-Base interactions energy: -114.554 where: short stacking energy: -62.683 Base-Backbone interact. energy: -0.642 local terms energy: -91.246005 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -16.189 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: 133 Temperature: 1.350000 Total energy: -115.641625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.641625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.641625 (E_RNA) where: Base-Base interactions energy: -48.268 where: short stacking energy: -42.126 Base-Backbone interact. energy: 0.181 local terms energy: -67.554249 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -371.062850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.062850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.062850 (E_RNA) where: Base-Base interactions energy: -254.006 where: short stacking energy: -99.789 Base-Backbone interact. energy: -0.891 local terms energy: -116.166335 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -343.286033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.286033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.286033 (E_RNA) where: Base-Base interactions energy: -222.765 where: short stacking energy: -98.335 Base-Backbone interact. energy: -0.081 local terms energy: -120.440557 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -29.511 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -344.101998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.101998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.101998 (E_RNA) where: Base-Base interactions energy: -229.305 where: short stacking energy: -101.509 Base-Backbone interact. energy: -0.018 local terms energy: -114.778715 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -324.203578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.203578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.203578 (E_RNA) where: Base-Base interactions energy: -210.522 where: short stacking energy: -97.448 Base-Backbone interact. energy: -1.178 local terms energy: -112.502665 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -20.544 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: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -344.172609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.172609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.172609 (E_RNA) where: Base-Base interactions energy: -233.275 where: short stacking energy: -102.938 Base-Backbone interact. energy: -1.072 local terms energy: -109.826179 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -28.503 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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -286.888418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.888418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.888418 (E_RNA) where: Base-Base interactions energy: -192.008 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.564 local terms energy: -94.316155 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -252.666951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.666951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.666951 (E_RNA) where: Base-Base interactions energy: -145.731 where: short stacking energy: -81.938 Base-Backbone interact. energy: 0.427 local terms energy: -107.363039 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -240.317015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.317015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.317015 (E_RNA) where: Base-Base interactions energy: -143.782 where: short stacking energy: -65.951 Base-Backbone interact. energy: -0.830 local terms energy: -95.705250 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -211.302202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.302202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.302202 (E_RNA) where: Base-Base interactions energy: -115.679 where: short stacking energy: -57.057 Base-Backbone interact. energy: -0.570 local terms energy: -95.053055 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -107.669226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.669226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.669226 (E_RNA) where: Base-Base interactions energy: -48.631 where: short stacking energy: -24.880 Base-Backbone interact. energy: 0.678 local terms energy: -59.715944 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -371.965375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.965375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.965375 (E_RNA) where: Base-Base interactions energy: -250.341 where: short stacking energy: -102.749 Base-Backbone interact. energy: -0.483 local terms energy: -121.140672 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -347.788273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.788273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.788273 (E_RNA) where: Base-Base interactions energy: -234.814 where: short stacking energy: -114.748 Base-Backbone interact. energy: 0.701 local terms energy: -113.675314 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -13.226 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: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -343.833683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.833683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.833683 (E_RNA) where: Base-Base interactions energy: -230.867 where: short stacking energy: -102.011 Base-Backbone interact. energy: 0.558 local terms energy: -113.525429 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -322.712492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.712492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.712492 (E_RNA) where: Base-Base interactions energy: -220.144 where: short stacking energy: -94.809 Base-Backbone interact. energy: -0.434 local terms energy: -102.134860 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -299.242482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.242482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.242482 (E_RNA) where: Base-Base interactions energy: -204.309 where: short stacking energy: -83.602 Base-Backbone interact. energy: -0.273 local terms energy: -94.661267 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -24.107 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -285.403110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.403110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.403110 (E_RNA) where: Base-Base interactions energy: -192.574 where: short stacking energy: -93.909 Base-Backbone interact. energy: -0.535 local terms energy: -92.294116 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -21.076 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -234.697126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.697126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.697126 (E_RNA) where: Base-Base interactions energy: -139.417 where: short stacking energy: -65.946 Base-Backbone interact. energy: 2.482 local terms energy: -97.761583 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -17.011 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: 135 Temperature: 1.250000 Total energy: -221.607038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.607038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.607038 (E_RNA) where: Base-Base interactions energy: -142.999 where: short stacking energy: -70.894 Base-Backbone interact. energy: 0.430 local terms energy: -79.038527 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -14.054 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -198.751476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.751476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.751476 (E_RNA) where: Base-Base interactions energy: -114.359 where: short stacking energy: -52.017 Base-Backbone interact. energy: 0.268 local terms energy: -84.660361 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -137.191717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.191717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.191717 (E_RNA) where: Base-Base interactions energy: -71.657 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.355 local terms energy: -65.179463 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: 3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -376.843945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.843945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.843945 (E_RNA) where: Base-Base interactions energy: -259.264 where: short stacking energy: -105.397 Base-Backbone interact. energy: -0.101 local terms energy: -117.479245 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -346.008550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.008550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.008550 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.684 local terms energy: -111.123461 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -13.233 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: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -354.949268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.949268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.949268 (E_RNA) where: Base-Base interactions energy: -235.337 where: short stacking energy: -105.550 Base-Backbone interact. energy: -0.088 local terms energy: -119.524627 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -336.227846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.227846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.227846 (E_RNA) where: Base-Base interactions energy: -224.287 where: short stacking energy: -99.245 Base-Backbone interact. energy: -0.691 local terms energy: -111.249861 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -274.133231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.133231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.133231 (E_RNA) where: Base-Base interactions energy: -169.715 where: short stacking energy: -79.605 Base-Backbone interact. energy: -0.046 local terms energy: -104.372268 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -18.144 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -276.190505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.190505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.190505 (E_RNA) where: Base-Base interactions energy: -179.972 where: short stacking energy: -82.870 Base-Backbone interact. energy: -0.591 local terms energy: -95.627142 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -12.854 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: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -233.241865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.241865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.241865 (E_RNA) where: Base-Base interactions energy: -144.317 where: short stacking energy: -71.528 Base-Backbone interact. energy: -0.119 local terms energy: -88.805690 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -235.600239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.600239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.600239 (E_RNA) where: Base-Base interactions energy: -156.319 where: short stacking energy: -67.643 Base-Backbone interact. energy: -2.835 local terms energy: -76.445948 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -14.260 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: 136 Temperature: 1.300000 Total energy: -215.621607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.621607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.621607 (E_RNA) where: Base-Base interactions energy: -131.274 where: short stacking energy: -73.725 Base-Backbone interact. energy: -2.203 local terms energy: -82.145179 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -172.586807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.586807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.586807 (E_RNA) where: Base-Base interactions energy: -96.894 where: short stacking energy: -47.294 Base-Backbone interact. energy: -0.457 local terms energy: -75.235424 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -2.391 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: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -371.682535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.682535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.682535 (E_RNA) where: Base-Base interactions energy: -267.223 where: short stacking energy: -102.150 Base-Backbone interact. energy: -0.356 local terms energy: -104.103609 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -19.242 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: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -354.789415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.789415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.789415 (E_RNA) where: Base-Base interactions energy: -232.681 where: short stacking energy: -107.006 Base-Backbone interact. energy: -0.590 local terms energy: -121.517924 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -30.207 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -342.421391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.421391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.421391 (E_RNA) where: Base-Base interactions energy: -234.655 where: short stacking energy: -103.976 Base-Backbone interact. energy: -0.011 local terms energy: -107.754543 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -340.592857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.592857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.592857 (E_RNA) where: Base-Base interactions energy: -228.354 where: short stacking energy: -101.761 Base-Backbone interact. energy: 0.870 local terms energy: -113.109243 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -30.160 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: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -278.874318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.874318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.874318 (E_RNA) where: Base-Base interactions energy: -180.201 where: short stacking energy: -100.540 Base-Backbone interact. energy: -0.333 local terms energy: -98.339854 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -13.480 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: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -288.031714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.031714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.031714 (E_RNA) where: Base-Base interactions energy: -180.548 where: short stacking energy: -83.320 Base-Backbone interact. energy: 0.427 local terms energy: -107.910147 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -235.245137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.245137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.245137 (E_RNA) where: Base-Base interactions energy: -151.740 where: short stacking energy: -64.178 Base-Backbone interact. energy: 1.141 local terms energy: -84.646076 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -213.538797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.538797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.538797 (E_RNA) where: Base-Base interactions energy: -131.124 where: short stacking energy: -68.884 Base-Backbone interact. energy: 0.600 local terms energy: -83.015434 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -230.884981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.884981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.884981 (E_RNA) where: Base-Base interactions energy: -156.136 where: short stacking energy: -53.513 Base-Backbone interact. energy: -0.097 local terms energy: -74.652445 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -11.127 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -130.381239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.381239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.381239 (E_RNA) where: Base-Base interactions energy: -65.208 where: short stacking energy: -45.890 Base-Backbone interact. energy: 1.810 local terms energy: -66.982827 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -9.444 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: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -370.595275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.595275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.595275 (E_RNA) where: Base-Base interactions energy: -257.464 where: short stacking energy: -99.394 Base-Backbone interact. energy: -0.249 local terms energy: -112.881917 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -349.001979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.001979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.001979 (E_RNA) where: Base-Base interactions energy: -234.418 where: short stacking energy: -110.355 Base-Backbone interact. energy: -0.089 local terms energy: -114.495068 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.320 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: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -343.435341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.435341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.435341 (E_RNA) where: Base-Base interactions energy: -236.086 where: short stacking energy: -113.176 Base-Backbone interact. energy: -0.425 local terms energy: -106.923673 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -338.683232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.683232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.683232 (E_RNA) where: Base-Base interactions energy: -220.630 where: short stacking energy: -107.735 Base-Backbone interact. energy: -0.480 local terms energy: -117.573165 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -286.273253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.273253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.273253 (E_RNA) where: Base-Base interactions energy: -183.274 where: short stacking energy: -90.148 Base-Backbone interact. energy: -0.168 local terms energy: -102.830755 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -262.875275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.875275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.875275 (E_RNA) where: Base-Base interactions energy: -169.878 where: short stacking energy: -82.964 Base-Backbone interact. energy: -0.128 local terms energy: -92.869915 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -254.286408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.286408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.286408 (E_RNA) where: Base-Base interactions energy: -157.259 where: short stacking energy: -73.164 Base-Backbone interact. energy: -0.166 local terms energy: -96.860495 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -17.169 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: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -206.515922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.515922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.515922 (E_RNA) where: Base-Base interactions energy: -115.670 where: short stacking energy: -62.682 Base-Backbone interact. energy: -0.119 local terms energy: -90.727005 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -217.700702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.700702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.700702 (E_RNA) where: Base-Base interactions energy: -137.458 where: short stacking energy: -63.156 Base-Backbone interact. energy: 1.548 local terms energy: -81.790171 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -7.960 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: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -164.345566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.345566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.345566 (E_RNA) where: Base-Base interactions energy: -85.338 where: short stacking energy: -60.528 Base-Backbone interact. energy: -0.769 local terms energy: -78.238269 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -12.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -378.667714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.667714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.667714 (E_RNA) where: Base-Base interactions energy: -262.231 where: short stacking energy: -102.073 Base-Backbone interact. energy: -0.457 local terms energy: -115.979591 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -14.856 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: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -354.670002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.670002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.670002 (E_RNA) where: Base-Base interactions energy: -234.133 where: short stacking energy: -103.526 Base-Backbone interact. energy: 0.452 local terms energy: -120.989796 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -29.353 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: 139 Temperature: 1.000000 Total energy: -341.442288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.442288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.442288 (E_RNA) where: Base-Base interactions energy: -234.395 where: short stacking energy: -105.968 Base-Backbone interact. energy: -0.124 local terms energy: -106.923488 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -341.622147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.622147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.622147 (E_RNA) where: Base-Base interactions energy: -232.522 where: short stacking energy: -100.562 Base-Backbone interact. energy: 1.022 local terms energy: -110.122238 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -30.454 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: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -277.420111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.420111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.420111 (E_RNA) where: Base-Base interactions energy: -176.879 where: short stacking energy: -80.438 Base-Backbone interact. energy: 0.486 local terms energy: -101.028041 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -21.083 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: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -270.753727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.753727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.753727 (E_RNA) where: Base-Base interactions energy: -176.791 where: short stacking energy: -87.477 Base-Backbone interact. energy: -0.164 local terms energy: -93.798326 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -266.326343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.326343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.326343 (E_RNA) where: Base-Base interactions energy: -163.668 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.143 local terms energy: -102.514702 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -204.188700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.188700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.188700 (E_RNA) where: Base-Base interactions energy: -111.466 where: short stacking energy: -74.989 Base-Backbone interact. energy: -0.105 local terms energy: -92.618115 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -226.592662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.592662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.592662 (E_RNA) where: Base-Base interactions energy: -140.296 where: short stacking energy: -67.494 Base-Backbone interact. energy: -1.082 local terms energy: -85.214749 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -13.637 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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -143.793200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.793200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.793200 (E_RNA) where: Base-Base interactions energy: -73.643 where: short stacking energy: -44.336 Base-Backbone interact. energy: -0.110 local terms energy: -70.040574 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -5.281 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: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -370.401709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.401709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.401709 (E_RNA) where: Base-Base interactions energy: -263.350 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.382 local terms energy: -106.669544 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -345.735299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.735299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.735299 (E_RNA) where: Base-Base interactions energy: -230.255 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.303 local terms energy: -115.176866 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -344.764723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.764723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.764723 (E_RNA) where: Base-Base interactions energy: -232.532 where: short stacking energy: -104.608 Base-Backbone interact. energy: -0.247 local terms energy: -111.985509 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -13.847 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: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -342.663718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.663718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.663718 (E_RNA) where: Base-Base interactions energy: -228.991 where: short stacking energy: -106.088 Base-Backbone interact. energy: 0.132 local terms energy: -113.804381 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -246.776152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.776152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.776152 (E_RNA) where: Base-Base interactions energy: -153.208 where: short stacking energy: -74.252 Base-Backbone interact. energy: -0.143 local terms energy: -93.424583 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -287.115542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.115542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.115542 (E_RNA) where: Base-Base interactions energy: -186.602 where: short stacking energy: -87.127 Base-Backbone interact. energy: -0.380 local terms energy: -100.133838 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -26.231 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: 140 Temperature: 1.200000 Total energy: -279.585759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.585759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585759 (E_RNA) where: Base-Base interactions energy: -179.103 where: short stacking energy: -93.908 Base-Backbone interact. energy: -1.442 local terms energy: -99.041518 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -209.553219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.553219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.553219 (E_RNA) where: Base-Base interactions energy: -132.099 where: short stacking energy: -63.100 Base-Backbone interact. energy: 0.156 local terms energy: -77.610524 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -16.619 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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -229.261988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.261988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.261988 (E_RNA) where: Base-Base interactions energy: -136.450 where: short stacking energy: -63.159 Base-Backbone interact. energy: -0.409 local terms energy: -92.402392 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -117.122464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.122464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.122464 (E_RNA) where: Base-Base interactions energy: -56.679 where: short stacking energy: -37.666 Base-Backbone interact. energy: 2.005 local terms energy: -62.448392 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: 2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -376.278555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.278555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.278555 (E_RNA) where: Base-Base interactions energy: -263.150 where: short stacking energy: -98.533 Base-Backbone interact. energy: -0.147 local terms energy: -112.981093 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -349.800111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.800111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.800111 (E_RNA) where: Base-Base interactions energy: -235.001 where: short stacking energy: -106.243 Base-Backbone interact. energy: -0.118 local terms energy: -114.681313 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -346.231090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.231090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.231090 (E_RNA) where: Base-Base interactions energy: -231.286 where: short stacking energy: -112.771 Base-Backbone interact. energy: 1.209 local terms energy: -116.154956 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -335.000940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.000940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.000940 (E_RNA) where: Base-Base interactions energy: -221.605 where: short stacking energy: -97.076 Base-Backbone interact. energy: -0.804 local terms energy: -112.592378 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -278.969143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.969143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.969143 (E_RNA) where: Base-Base interactions energy: -177.480 where: short stacking energy: -90.289 Base-Backbone interact. energy: 0.048 local terms energy: -101.537013 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -281.303710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.303710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.303710 (E_RNA) where: Base-Base interactions energy: -184.026 where: short stacking energy: -91.063 Base-Backbone interact. energy: 0.497 local terms energy: -97.774722 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -248.998296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.998296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.998296 (E_RNA) where: Base-Base interactions energy: -162.762 where: short stacking energy: -80.430 Base-Backbone interact. energy: -0.038 local terms energy: -86.198265 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -201.500564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.500564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.500564 (E_RNA) where: Base-Base interactions energy: -113.229 where: short stacking energy: -63.128 Base-Backbone interact. energy: -0.430 local terms energy: -87.841154 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -14.054 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -215.968173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.968173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.968173 (E_RNA) where: Base-Base interactions energy: -130.777 where: short stacking energy: -67.411 Base-Backbone interact. energy: 0.254 local terms energy: -85.445341 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -118.199077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.199077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.199077 (E_RNA) where: Base-Base interactions energy: -45.048 where: short stacking energy: -39.042 Base-Backbone interact. energy: -0.883 local terms energy: -72.268303 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -373.577959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.577959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.577959 (E_RNA) where: Base-Base interactions energy: -247.371 where: short stacking energy: -118.492 Base-Backbone interact. energy: -1.201 local terms energy: -125.005697 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -34.836 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: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -368.110066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.110066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.110066 (E_RNA) where: Base-Base interactions energy: -258.166 where: short stacking energy: -100.796 Base-Backbone interact. energy: -0.180 local terms energy: -109.764348 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -368.728013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.728013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.728013 (E_RNA) where: Base-Base interactions energy: -245.886 where: short stacking energy: -116.358 Base-Backbone interact. energy: -0.258 local terms energy: -122.584184 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -329.114772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.114772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.114772 (E_RNA) where: Base-Base interactions energy: -217.174 where: short stacking energy: -92.041 Base-Backbone interact. energy: -0.416 local terms energy: -111.524610 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -18.537 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: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -292.360354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.360354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.360354 (E_RNA) where: Base-Base interactions energy: -181.213 where: short stacking energy: -103.469 Base-Backbone interact. energy: -0.042 local terms energy: -111.105830 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -277.005083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.005083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.005083 (E_RNA) where: Base-Base interactions energy: -186.808 where: short stacking energy: -81.117 Base-Backbone interact. energy: -0.219 local terms energy: -89.978174 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -228.892958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.892958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.892958 (E_RNA) where: Base-Base interactions energy: -145.870 where: short stacking energy: -73.222 Base-Backbone interact. energy: -0.060 local terms energy: -82.962285 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -245.448619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.448619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.448619 (E_RNA) where: Base-Base interactions energy: -153.289 where: short stacking energy: -66.788 Base-Backbone interact. energy: -0.184 local terms energy: -91.975080 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -16.625 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: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -215.575029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.575029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.575029 (E_RNA) where: Base-Base interactions energy: -133.148 where: short stacking energy: -64.738 Base-Backbone interact. energy: -0.243 local terms energy: -82.183507 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -3.551 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -112.655127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.655127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.655127 (E_RNA) where: Base-Base interactions energy: -38.555 where: short stacking energy: -31.270 Base-Backbone interact. energy: -0.443 local terms energy: -73.656273 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -3.187 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: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -375.461109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.461109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.461109 (E_RNA) where: Base-Base interactions energy: -249.283 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.645 local terms energy: -125.533353 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -21.873 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -361.854905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.854905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.854905 (E_RNA) where: Base-Base interactions energy: -248.816 where: short stacking energy: -120.158 Base-Backbone interact. energy: -0.091 local terms energy: -112.947197 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -35.164 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -356.514806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.514806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.514806 (E_RNA) where: Base-Base interactions energy: -252.736 where: short stacking energy: -91.879 Base-Backbone interact. energy: -0.146 local terms energy: -103.633121 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -321.082103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.082103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.082103 (E_RNA) where: Base-Base interactions energy: -192.978 where: short stacking energy: -102.940 Base-Backbone interact. energy: -0.044 local terms energy: -128.059750 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -324.108045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.108045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.108045 (E_RNA) where: Base-Base interactions energy: -218.327 where: short stacking energy: -101.937 Base-Backbone interact. energy: -1.479 local terms energy: -104.302476 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -15.938 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -241.483357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.483357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.483357 (E_RNA) where: Base-Base interactions energy: -148.162 where: short stacking energy: -72.006 Base-Backbone interact. energy: -0.981 local terms energy: -92.340076 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -251.138188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.138188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.138188 (E_RNA) where: Base-Base interactions energy: -155.307 where: short stacking energy: -69.758 Base-Backbone interact. energy: -0.108 local terms energy: -95.723318 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -230.973620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.973620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.973620 (E_RNA) where: Base-Base interactions energy: -151.309 where: short stacking energy: -72.391 Base-Backbone interact. energy: 0.201 local terms energy: -79.865691 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -10.562 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -199.774374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.774374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.774374 (E_RNA) where: Base-Base interactions energy: -135.715 where: short stacking energy: -44.546 Base-Backbone interact. energy: -0.179 local terms energy: -63.880421 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -2.432 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -98.241217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.241217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.241217 (E_RNA) where: Base-Base interactions energy: -31.712 where: short stacking energy: -31.543 Base-Backbone interact. energy: 0.043 local terms energy: -66.571958 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: 6.102 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: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -371.837402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.837402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.837402 (E_RNA) where: Base-Base interactions energy: -258.330 where: short stacking energy: -118.364 Base-Backbone interact. energy: -0.310 local terms energy: -113.197108 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -35.046 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -360.370843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.370843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.370843 (E_RNA) where: Base-Base interactions energy: -240.192 where: short stacking energy: -110.412 Base-Backbone interact. energy: -0.013 local terms energy: -120.165466 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -32.770 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: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -359.376044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.376044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.376044 (E_RNA) where: Base-Base interactions energy: -245.499 where: short stacking energy: -99.110 Base-Backbone interact. energy: 0.593 local terms energy: -114.470225 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -32.348 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: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -282.465530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.465530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.465530 (E_RNA) where: Base-Base interactions energy: -174.029 where: short stacking energy: -88.751 Base-Backbone interact. energy: 0.630 local terms energy: -109.067052 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -325.099184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.099184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.099184 (E_RNA) where: Base-Base interactions energy: -223.475 where: short stacking energy: -94.464 Base-Backbone interact. energy: 2.256 local terms energy: -103.879268 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -250.902443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.902443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.902443 (E_RNA) where: Base-Base interactions energy: -161.995 where: short stacking energy: -70.895 Base-Backbone interact. energy: -0.539 local terms energy: -88.369001 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -18.538 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: 144 Temperature: 1.200000 Total energy: -229.118206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.118206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.118206 (E_RNA) where: Base-Base interactions energy: -144.175 where: short stacking energy: -67.492 Base-Backbone interact. energy: -0.651 local terms energy: -84.292504 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -10.135 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: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -250.864569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.864569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.864569 (E_RNA) where: Base-Base interactions energy: -167.035 where: short stacking energy: -79.479 Base-Backbone interact. energy: 2.081 local terms energy: -85.910717 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -213.909052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.909052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.909052 (E_RNA) where: Base-Base interactions energy: -139.387 where: short stacking energy: -59.992 Base-Backbone interact. energy: -0.537 local terms energy: -73.984538 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -5.711 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: 144 Temperature: 1.350000 Total energy: -110.084570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.084570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.084570 (E_RNA) where: Base-Base interactions energy: -49.175 where: short stacking energy: -30.067 Base-Backbone interact. energy: -0.992 local terms energy: -59.917212 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -367.608710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.608710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.608710 (E_RNA) where: Base-Base interactions energy: -241.960 where: short stacking energy: -106.734 Base-Backbone interact. energy: -0.621 local terms energy: -125.027738 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -33.414 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -372.871707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.871707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.871707 (E_RNA) where: Base-Base interactions energy: -259.818 where: short stacking energy: -93.989 Base-Backbone interact. energy: -0.238 local terms energy: -112.815504 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -14.557 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -359.461555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.461555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.461555 (E_RNA) where: Base-Base interactions energy: -245.116 where: short stacking energy: -117.524 Base-Backbone interact. energy: 0.205 local terms energy: -114.550396 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -326.398520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.398520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.398520 (E_RNA) where: Base-Base interactions energy: -225.638 where: short stacking energy: -96.127 Base-Backbone interact. energy: -2.767 local terms energy: -97.993372 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -27.139 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -283.513906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.513906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.513906 (E_RNA) where: Base-Base interactions energy: -180.718 where: short stacking energy: -85.836 Base-Backbone interact. energy: -0.140 local terms energy: -102.656011 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -221.071147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.071147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.071147 (E_RNA) where: Base-Base interactions energy: -133.009 where: short stacking energy: -69.995 Base-Backbone interact. energy: -0.267 local terms energy: -87.794521 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -217.057479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.057479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.057479 (E_RNA) where: Base-Base interactions energy: -126.544 where: short stacking energy: -67.213 Base-Backbone interact. energy: -0.049 local terms energy: -90.465188 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -251.762452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.762452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.762452 (E_RNA) where: Base-Base interactions energy: -167.438 where: short stacking energy: -73.238 Base-Backbone interact. energy: 0.112 local terms energy: -84.436614 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -13.819 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: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -190.280836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.280836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.280836 (E_RNA) where: Base-Base interactions energy: -104.208 where: short stacking energy: -45.316 Base-Backbone interact. energy: 0.265 local terms energy: -86.338076 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -110.536141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.536141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.536141 (E_RNA) where: Base-Base interactions energy: -40.667 where: short stacking energy: -40.667 Base-Backbone interact. energy: -0.162 local terms energy: -69.706962 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -5.340 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: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -366.945926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.945926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.945926 (E_RNA) where: Base-Base interactions energy: -254.846 where: short stacking energy: -98.267 Base-Backbone interact. energy: 0.053 local terms energy: -112.153298 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -359.110479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.110479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.110479 (E_RNA) where: Base-Base interactions energy: -239.449 where: short stacking energy: -112.492 Base-Backbone interact. energy: -0.059 local terms energy: -119.602550 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -338.534522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.534522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.534522 (E_RNA) where: Base-Base interactions energy: -226.542 where: short stacking energy: -106.838 Base-Backbone interact. energy: -0.270 local terms energy: -111.722598 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -28.623 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -350.422572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.422572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.422572 (E_RNA) where: Base-Base interactions energy: -239.528 where: short stacking energy: -109.442 Base-Backbone interact. energy: -0.704 local terms energy: -110.190405 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -293.955424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.955424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.955424 (E_RNA) where: Base-Base interactions energy: -185.706 where: short stacking energy: -102.072 Base-Backbone interact. energy: -0.242 local terms energy: -108.007813 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -13.455 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: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -253.842945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.842945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.842945 (E_RNA) where: Base-Base interactions energy: -160.228 where: short stacking energy: -73.234 Base-Backbone interact. energy: -0.008 local terms energy: -93.606553 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -252.923136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.923136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.923136 (E_RNA) where: Base-Base interactions energy: -158.988 where: short stacking energy: -74.776 Base-Backbone interact. energy: -0.717 local terms energy: -93.218423 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -202.941706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.941706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.941706 (E_RNA) where: Base-Base interactions energy: -113.409 where: short stacking energy: -62.856 Base-Backbone interact. energy: -1.265 local terms energy: -88.267279 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -11.479 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -180.979789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.979789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.979789 (E_RNA) where: Base-Base interactions energy: -96.069 where: short stacking energy: -47.556 Base-Backbone interact. energy: 3.648 local terms energy: -88.558115 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -6.950 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: 146 Temperature: 1.350000 Total energy: -138.334244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.334244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.334244 (E_RNA) where: Base-Base interactions energy: -61.855 where: short stacking energy: -30.756 Base-Backbone interact. energy: -0.345 local terms energy: -76.133880 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -369.834350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.834350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.834350 (E_RNA) where: Base-Base interactions energy: -262.896 where: short stacking energy: -103.954 Base-Backbone interact. energy: -0.213 local terms energy: -106.725333 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -25.141 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: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -356.203406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.203406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.203406 (E_RNA) where: Base-Base interactions energy: -236.483 where: short stacking energy: -113.559 Base-Backbone interact. energy: -0.164 local terms energy: -119.555974 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -33.622 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: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -345.375865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.375865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.375865 (E_RNA) where: Base-Base interactions energy: -227.137 where: short stacking energy: -104.592 Base-Backbone interact. energy: -0.339 local terms energy: -117.899137 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -16.138 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -336.892130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.892130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.892130 (E_RNA) where: Base-Base interactions energy: -223.814 where: short stacking energy: -108.356 Base-Backbone interact. energy: -0.042 local terms energy: -113.036380 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -33.638 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: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -303.422836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.422836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.422836 (E_RNA) where: Base-Base interactions energy: -191.491 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.663 local terms energy: -111.269048 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -18.955 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -257.914652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.914652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.914652 (E_RNA) where: Base-Base interactions energy: -162.717 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.108 local terms energy: -95.089414 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -276.789219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.789219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.789219 (E_RNA) where: Base-Base interactions energy: -177.593 where: short stacking energy: -84.377 Base-Backbone interact. energy: -0.194 local terms energy: -99.002739 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -220.047276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.047276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.047276 (E_RNA) where: Base-Base interactions energy: -126.912 where: short stacking energy: -61.952 Base-Backbone interact. energy: -0.171 local terms energy: -92.964344 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -15.324 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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -183.654089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.654089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.654089 (E_RNA) where: Base-Base interactions energy: -98.551 where: short stacking energy: -44.727 Base-Backbone interact. energy: 0.065 local terms energy: -85.168017 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -142.532737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.532737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.532737 (E_RNA) where: Base-Base interactions energy: -74.558 where: short stacking energy: -48.851 Base-Backbone interact. energy: -1.563 local terms energy: -66.410924 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: 1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -377.541022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.541022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.541022 (E_RNA) where: Base-Base interactions energy: -263.680 where: short stacking energy: -100.126 Base-Backbone interact. energy: -0.140 local terms energy: -113.721571 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -352.299419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.299419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.299419 (E_RNA) where: Base-Base interactions energy: -239.515 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.811 local terms energy: -111.973730 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -15.519 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: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -351.708698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.708698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.708698 (E_RNA) where: Base-Base interactions energy: -232.553 where: short stacking energy: -106.522 Base-Backbone interact. energy: -0.141 local terms energy: -119.014673 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -338.207551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.207551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.207551 (E_RNA) where: Base-Base interactions energy: -227.638 where: short stacking energy: -94.241 Base-Backbone interact. energy: -0.400 local terms energy: -110.169351 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -318.424085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.424085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.424085 (E_RNA) where: Base-Base interactions energy: -200.130 where: short stacking energy: -101.473 Base-Backbone interact. energy: -0.665 local terms energy: -117.629527 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -271.965820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.965820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.965820 (E_RNA) where: Base-Base interactions energy: -174.384 where: short stacking energy: -80.322 Base-Backbone interact. energy: -0.360 local terms energy: -97.221987 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -284.642949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.642949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.642949 (E_RNA) where: Base-Base interactions energy: -184.923 where: short stacking energy: -96.423 Base-Backbone interact. energy: 0.261 local terms energy: -99.980772 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -193.699702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.699702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.699702 (E_RNA) where: Base-Base interactions energy: -109.512 where: short stacking energy: -54.313 Base-Backbone interact. energy: -0.106 local terms energy: -84.081355 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -216.491013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.491013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.491013 (E_RNA) where: Base-Base interactions energy: -150.980 where: short stacking energy: -58.678 Base-Backbone interact. energy: -0.268 local terms energy: -65.242197 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -131.056586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.056586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.056586 (E_RNA) where: Base-Base interactions energy: -52.249 where: short stacking energy: -34.977 Base-Backbone interact. energy: 1.154 local terms energy: -79.961069 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -370.895463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.895463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.895463 (E_RNA) where: Base-Base interactions energy: -255.253 where: short stacking energy: -97.628 Base-Backbone interact. energy: 0.154 local terms energy: -115.796667 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -18.831 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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -344.406057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.406057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.406057 (E_RNA) where: Base-Base interactions energy: -226.858 where: short stacking energy: -99.386 Base-Backbone interact. energy: 1.147 local terms energy: -118.695178 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -337.181594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.181594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.181594 (E_RNA) where: Base-Base interactions energy: -229.945 where: short stacking energy: -101.270 Base-Backbone interact. energy: -0.356 local terms energy: -106.881008 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -350.562437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.562437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.562437 (E_RNA) where: Base-Base interactions energy: -234.776 where: short stacking energy: -107.854 Base-Backbone interact. energy: -0.159 local terms energy: -115.628052 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -330.991367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.991367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.991367 (E_RNA) where: Base-Base interactions energy: -213.238 where: short stacking energy: -115.072 Base-Backbone interact. energy: -1.201 local terms energy: -116.552340 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -266.957599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.957599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.957599 (E_RNA) where: Base-Base interactions energy: -173.517 where: short stacking energy: -80.504 Base-Backbone interact. energy: -0.076 local terms energy: -93.364569 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -22.989 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: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -257.712826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.712826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.712826 (E_RNA) where: Base-Base interactions energy: -167.827 where: short stacking energy: -78.125 Base-Backbone interact. energy: -0.342 local terms energy: -89.543750 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -15.350 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -179.037132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.037132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.037132 (E_RNA) where: Base-Base interactions energy: -99.333 where: short stacking energy: -53.211 Base-Backbone interact. energy: -0.285 local terms energy: -79.419262 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -10.377 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -191.851346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.851346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.851346 (E_RNA) where: Base-Base interactions energy: -98.199 where: short stacking energy: -44.387 Base-Backbone interact. energy: -0.591 local terms energy: -93.061433 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -11.655 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: 149 Temperature: 1.350000 Total energy: -144.110007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.110007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.110007 (E_RNA) where: Base-Base interactions energy: -63.959 where: short stacking energy: -39.048 Base-Backbone interact. energy: -0.133 local terms energy: -80.018670 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -360.391571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.391571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.391571 (E_RNA) where: Base-Base interactions energy: -237.671 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.261 local terms energy: -122.460492 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -18.033 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: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -370.545216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.545216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.545216 (E_RNA) where: Base-Base interactions energy: -259.066 where: short stacking energy: -104.032 Base-Backbone interact. energy: 0.136 local terms energy: -111.615079 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -343.511755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.511755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.511755 (E_RNA) where: Base-Base interactions energy: -240.118 where: short stacking energy: -102.216 Base-Backbone interact. energy: -0.053 local terms energy: -103.340844 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -13.195 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -338.525615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.525615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.525615 (E_RNA) where: Base-Base interactions energy: -231.206 where: short stacking energy: -103.061 Base-Backbone interact. energy: -1.460 local terms energy: -105.859655 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -21.002 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -308.379364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.379364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.379364 (E_RNA) where: Base-Base interactions energy: -201.228 where: short stacking energy: -90.207 Base-Backbone interact. energy: -0.205 local terms energy: -106.946368 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -272.185809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.185809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.185809 (E_RNA) where: Base-Base interactions energy: -169.007 where: short stacking energy: -81.741 Base-Backbone interact. energy: -0.090 local terms energy: -103.089003 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -279.703980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.703980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.703980 (E_RNA) where: Base-Base interactions energy: -181.754 where: short stacking energy: -87.223 Base-Backbone interact. energy: -0.404 local terms energy: -97.546200 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -190.142846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.142846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.142846 (E_RNA) where: Base-Base interactions energy: -97.214 where: short stacking energy: -52.951 Base-Backbone interact. energy: -0.111 local terms energy: -92.817770 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -196.068872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.068872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.068872 (E_RNA) where: Base-Base interactions energy: -120.322 where: short stacking energy: -60.765 Base-Backbone interact. energy: -0.377 local terms energy: -75.370068 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -7.397 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: 150 Temperature: 1.350000 Total energy: -113.700699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.700699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.700699 (E_RNA) where: Base-Base interactions energy: -61.800 where: short stacking energy: -38.094 Base-Backbone interact. energy: -0.727 local terms energy: -51.173551 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: 0.463 tors. eta vs tors. theta energy: 0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -362.325133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.325133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.325133 (E_RNA) where: Base-Base interactions energy: -244.811 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.013 local terms energy: -117.501658 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -16.202 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: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -348.914307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.914307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.914307 (E_RNA) where: Base-Base interactions energy: -231.000 where: short stacking energy: -94.207 Base-Backbone interact. energy: -1.685 local terms energy: -116.229506 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -366.442174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.442174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.442174 (E_RNA) where: Base-Base interactions energy: -257.056 where: short stacking energy: -96.137 Base-Backbone interact. energy: -0.235 local terms energy: -109.151102 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -344.604225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.604225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.604225 (E_RNA) where: Base-Base interactions energy: -224.773 where: short stacking energy: -102.934 Base-Backbone interact. energy: -0.097 local terms energy: -119.734152 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -291.089689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.089689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.089689 (E_RNA) where: Base-Base interactions energy: -183.119 where: short stacking energy: -95.086 Base-Backbone interact. energy: -1.423 local terms energy: -106.547504 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -292.702422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.702422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.702422 (E_RNA) where: Base-Base interactions energy: -191.144 where: short stacking energy: -85.820 Base-Backbone interact. energy: -0.293 local terms energy: -101.265592 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -278.716625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.716625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.716625 (E_RNA) where: Base-Base interactions energy: -192.728 where: short stacking energy: -77.639 Base-Backbone interact. energy: -0.714 local terms energy: -85.274752 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -17.392 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: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -210.278622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.278622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.278622 (E_RNA) where: Base-Base interactions energy: -132.083 where: short stacking energy: -54.823 Base-Backbone interact. energy: 2.055 local terms energy: -80.250688 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -7.547 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: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -186.483831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.483831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.483831 (E_RNA) where: Base-Base interactions energy: -101.543 where: short stacking energy: -53.693 Base-Backbone interact. energy: -0.249 local terms energy: -84.692144 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -112.319895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.319895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.319895 (E_RNA) where: Base-Base interactions energy: -37.248 where: short stacking energy: -37.248 Base-Backbone interact. energy: -0.150 local terms energy: -74.922234 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -368.388913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.388913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.388913 (E_RNA) where: Base-Base interactions energy: -245.964 where: short stacking energy: -123.184 Base-Backbone interact. energy: -0.659 local terms energy: -121.765531 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -13.539 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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -348.413406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.413406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.413406 (E_RNA) where: Base-Base interactions energy: -233.218 where: short stacking energy: -108.190 Base-Backbone interact. energy: -2.965 local terms energy: -112.230775 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -33.521 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -362.745443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.745443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.745443 (E_RNA) where: Base-Base interactions energy: -257.438 where: short stacking energy: -96.208 Base-Backbone interact. energy: -0.290 local terms energy: -105.017278 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -341.951695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.951695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.951695 (E_RNA) where: Base-Base interactions energy: -235.035 where: short stacking energy: -101.448 Base-Backbone interact. energy: -0.446 local terms energy: -106.470805 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -16.230 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: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -301.745379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.745379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.745379 (E_RNA) where: Base-Base interactions energy: -191.776 where: short stacking energy: -95.610 Base-Backbone interact. energy: 1.256 local terms energy: -111.226275 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -29.932 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: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -274.387926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.387926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.387926 (E_RNA) where: Base-Base interactions energy: -167.831 where: short stacking energy: -86.475 Base-Backbone interact. energy: -0.655 local terms energy: -105.901710 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -27.159 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: 152 Temperature: 1.200000 Total energy: -282.845506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.845506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.845506 (E_RNA) where: Base-Base interactions energy: -177.690 where: short stacking energy: -89.509 Base-Backbone interact. energy: -0.012 local terms energy: -105.143868 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -238.685961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.685961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.685961 (E_RNA) where: Base-Base interactions energy: -157.185 where: short stacking energy: -72.670 Base-Backbone interact. energy: -0.392 local terms energy: -81.108629 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -13.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -172.667782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.667782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.667782 (E_RNA) where: Base-Base interactions energy: -92.829 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.897 local terms energy: -78.941155 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -109.726057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.726057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.726057 (E_RNA) where: Base-Base interactions energy: -44.032 where: short stacking energy: -44.032 Base-Backbone interact. energy: -0.668 local terms energy: -65.026233 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -371.054460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.054460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.054460 (E_RNA) where: Base-Base interactions energy: -249.325 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.130 local terms energy: -121.599879 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -372.990887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.990887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.990887 (E_RNA) where: Base-Base interactions energy: -259.111 where: short stacking energy: -103.567 Base-Backbone interact. energy: -0.001 local terms energy: -113.879214 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.406 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: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -336.802065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.802065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.802065 (E_RNA) where: Base-Base interactions energy: -222.212 where: short stacking energy: -101.241 Base-Backbone interact. energy: -0.118 local terms energy: -114.471416 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -28.499 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: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -354.227398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.227398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.227398 (E_RNA) where: Base-Base interactions energy: -238.538 where: short stacking energy: -107.424 Base-Backbone interact. energy: -0.365 local terms energy: -115.323668 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -15.986 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: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -293.957867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.957867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.957867 (E_RNA) where: Base-Base interactions energy: -190.542 where: short stacking energy: -90.863 Base-Backbone interact. energy: -0.042 local terms energy: -103.373985 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -293.828418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.828418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.828418 (E_RNA) where: Base-Base interactions energy: -199.935 where: short stacking energy: -83.395 Base-Backbone interact. energy: -1.241 local terms energy: -92.652226 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -236.141864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.141864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.141864 (E_RNA) where: Base-Base interactions energy: -143.547 where: short stacking energy: -72.986 Base-Backbone interact. energy: -0.361 local terms energy: -92.233725 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -19.663 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: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -267.070038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.070038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.070038 (E_RNA) where: Base-Base interactions energy: -171.624 where: short stacking energy: -77.877 Base-Backbone interact. energy: -1.005 local terms energy: -94.441169 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -191.894215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.894215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.894215 (E_RNA) where: Base-Base interactions energy: -102.968 where: short stacking energy: -53.572 Base-Backbone interact. energy: -0.238 local terms energy: -88.688509 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -16.103 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -128.312505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.312505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.312505 (E_RNA) where: Base-Base interactions energy: -52.546 where: short stacking energy: -37.050 Base-Backbone interact. energy: 0.216 local terms energy: -75.981736 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -13.193 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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -371.307121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.307121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.307121 (E_RNA) where: Base-Base interactions energy: -265.936 where: short stacking energy: -109.129 Base-Backbone interact. energy: -0.677 local terms energy: -104.693807 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -366.275596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.275596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.275596 (E_RNA) where: Base-Base interactions energy: -246.261 where: short stacking energy: -119.123 Base-Backbone interact. energy: -0.186 local terms energy: -119.828752 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -36.763 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -340.854997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.854997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.854997 (E_RNA) where: Base-Base interactions energy: -230.952 where: short stacking energy: -99.627 Base-Backbone interact. energy: -0.573 local terms energy: -109.329717 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -339.421417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.421417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.421417 (E_RNA) where: Base-Base interactions energy: -232.886 where: short stacking energy: -107.358 Base-Backbone interact. energy: -0.041 local terms energy: -106.494655 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -298.846333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.846333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.846333 (E_RNA) where: Base-Base interactions energy: -193.813 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.136 local terms energy: -104.896685 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -13.075 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: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -299.209592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.209592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.209592 (E_RNA) where: Base-Base interactions energy: -194.535 where: short stacking energy: -104.357 Base-Backbone interact. energy: 0.040 local terms energy: -104.714775 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -225.264354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.264354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.264354 (E_RNA) where: Base-Base interactions energy: -144.779 where: short stacking energy: -68.166 Base-Backbone interact. energy: 0.907 local terms energy: -81.392091 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -194.759231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.759231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.759231 (E_RNA) where: Base-Base interactions energy: -102.404 where: short stacking energy: -53.053 Base-Backbone interact. energy: 0.318 local terms energy: -92.673469 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -204.854886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.854886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.854886 (E_RNA) where: Base-Base interactions energy: -120.212 where: short stacking energy: -47.183 Base-Backbone interact. energy: 0.826 local terms energy: -85.468834 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -10.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -123.017804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.017804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.017804 (E_RNA) where: Base-Base interactions energy: -45.927 where: short stacking energy: -43.731 Base-Backbone interact. energy: -0.331 local terms energy: -76.759804 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -11.260 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: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -373.807406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.807406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.807406 (E_RNA) where: Base-Base interactions energy: -259.246 where: short stacking energy: -103.431 Base-Backbone interact. energy: -0.511 local terms energy: -114.051064 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -344.879284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.879284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.879284 (E_RNA) where: Base-Base interactions energy: -230.887 where: short stacking energy: -110.871 Base-Backbone interact. energy: -0.725 local terms energy: -113.267584 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -354.533834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.533834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.533834 (E_RNA) where: Base-Base interactions energy: -234.434 where: short stacking energy: -107.248 Base-Backbone interact. energy: -0.105 local terms energy: -119.994789 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -347.738392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.738392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.738392 (E_RNA) where: Base-Base interactions energy: -248.572 where: short stacking energy: -119.621 Base-Backbone interact. energy: 0.815 local terms energy: -99.981191 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -31.576 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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -294.526926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.526926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.526926 (E_RNA) where: Base-Base interactions energy: -189.963 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.225 local terms energy: -104.338701 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -305.883185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.883185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.883185 (E_RNA) where: Base-Base interactions energy: -188.980 where: short stacking energy: -98.211 Base-Backbone interact. energy: -0.374 local terms energy: -116.528999 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -27.346 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: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -264.425448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.425448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.425448 (E_RNA) where: Base-Base interactions energy: -170.921 where: short stacking energy: -82.257 Base-Backbone interact. energy: -0.497 local terms energy: -93.007880 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -13.881 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: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -215.211703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.211703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.211703 (E_RNA) where: Base-Base interactions energy: -134.496 where: short stacking energy: -58.467 Base-Backbone interact. energy: -0.051 local terms energy: -80.665197 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -205.301744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.301744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.301744 (E_RNA) where: Base-Base interactions energy: -124.168 where: short stacking energy: -70.486 Base-Backbone interact. energy: -0.603 local terms energy: -80.531170 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -115.713788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.713788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.713788 (E_RNA) where: Base-Base interactions energy: -46.769 where: short stacking energy: -35.678 Base-Backbone interact. energy: -0.264 local terms energy: -68.680816 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: 0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -373.946054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.946054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.946054 (E_RNA) where: Base-Base interactions energy: -253.958 where: short stacking energy: -104.519 Base-Backbone interact. energy: 0.261 local terms energy: -120.249172 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -20.960 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: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -345.915085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.915085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.915085 (E_RNA) where: Base-Base interactions energy: -228.266 where: short stacking energy: -107.927 Base-Backbone interact. energy: -0.078 local terms energy: -117.571331 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -344.106642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.106642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.106642 (E_RNA) where: Base-Base interactions energy: -220.670 where: short stacking energy: -101.176 Base-Backbone interact. energy: -1.694 local terms energy: -121.742324 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -359.201452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.201452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.201452 (E_RNA) where: Base-Base interactions energy: -238.407 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.712 local terms energy: -120.082174 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -32.174 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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -311.468915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.468915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.468915 (E_RNA) where: Base-Base interactions energy: -207.094 where: short stacking energy: -111.085 Base-Backbone interact. energy: -0.028 local terms energy: -104.346733 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -12.141 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -273.575446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.575446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.575446 (E_RNA) where: Base-Base interactions energy: -181.040 where: short stacking energy: -84.632 Base-Backbone interact. energy: -0.408 local terms energy: -92.127015 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -257.885670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.885670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.885670 (E_RNA) where: Base-Base interactions energy: -155.884 where: short stacking energy: -66.085 Base-Backbone interact. energy: -0.189 local terms energy: -101.812281 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -19.398 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: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -232.468369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.468369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.468369 (E_RNA) where: Base-Base interactions energy: -144.441 where: short stacking energy: -75.530 Base-Backbone interact. energy: -0.208 local terms energy: -87.819281 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -16.310 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: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -223.893322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.893322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.893322 (E_RNA) where: Base-Base interactions energy: -130.508 where: short stacking energy: -77.497 Base-Backbone interact. energy: -0.594 local terms energy: -92.791288 where: bonds (distance) C4'-P energy: -9.773 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -14.628 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: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -106.755741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.755741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.755741 (E_RNA) where: Base-Base interactions energy: -36.468 where: short stacking energy: -36.468 Base-Backbone interact. energy: -0.109 local terms energy: -70.177970 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: 1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -376.578542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.578542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.578542 (E_RNA) where: Base-Base interactions energy: -258.505 where: short stacking energy: -102.709 Base-Backbone interact. energy: 0.170 local terms energy: -118.244517 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -349.102094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.102094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.102094 (E_RNA) where: Base-Base interactions energy: -236.724 where: short stacking energy: -112.561 Base-Backbone interact. energy: -0.005 local terms energy: -112.372983 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -348.426732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.426732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.426732 (E_RNA) where: Base-Base interactions energy: -233.439 where: short stacking energy: -108.894 Base-Backbone interact. energy: -0.342 local terms energy: -114.645315 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -341.015598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.015598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.015598 (E_RNA) where: Base-Base interactions energy: -223.117 where: short stacking energy: -113.772 Base-Backbone interact. energy: -0.018 local terms energy: -117.880879 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -34.694 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: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -311.256636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.256636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.256636 (E_RNA) where: Base-Base interactions energy: -211.850 where: short stacking energy: -111.063 Base-Backbone interact. energy: -0.308 local terms energy: -99.098584 where: bonds (distance) C4'-P energy: -7.141 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -297.035500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.035500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.035500 (E_RNA) where: Base-Base interactions energy: -189.201 where: short stacking energy: -99.101 Base-Backbone interact. energy: -0.089 local terms energy: -107.745673 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -265.225285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.225285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.225285 (E_RNA) where: Base-Base interactions energy: -168.062 where: short stacking energy: -88.101 Base-Backbone interact. energy: -0.061 local terms energy: -97.101515 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -185.374930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.374930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.374930 (E_RNA) where: Base-Base interactions energy: -107.619 where: short stacking energy: -49.879 Base-Backbone interact. energy: -0.463 local terms energy: -77.292887 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -200.469381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.469381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.469381 (E_RNA) where: Base-Base interactions energy: -114.943 where: short stacking energy: -47.283 Base-Backbone interact. energy: -0.240 local terms energy: -85.286315 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -113.569577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.569577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.569577 (E_RNA) where: Base-Base interactions energy: -60.775 where: short stacking energy: -47.391 Base-Backbone interact. energy: 0.809 local terms energy: -53.603979 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: 0.089 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: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -359.290193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.290193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.290193 (E_RNA) where: Base-Base interactions energy: -240.762 where: short stacking energy: -118.819 Base-Backbone interact. energy: -0.009 local terms energy: -118.519429 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -34.607 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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -364.176501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.176501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.176501 (E_RNA) where: Base-Base interactions energy: -252.215 where: short stacking energy: -91.518 Base-Backbone interact. energy: -0.209 local terms energy: -111.752542 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -349.899487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.899487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.899487 (E_RNA) where: Base-Base interactions energy: -232.277 where: short stacking energy: -102.490 Base-Backbone interact. energy: -2.219 local terms energy: -115.403815 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -29.474 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: 158 Temperature: 1.050000 Total energy: -335.370868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.370868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.370868 (E_RNA) where: Base-Base interactions energy: -218.126 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.072 local terms energy: -117.172512 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -284.163818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.163818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.163818 (E_RNA) where: Base-Base interactions energy: -178.056 where: short stacking energy: -87.062 Base-Backbone interact. energy: 0.972 local terms energy: -107.080171 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -293.714527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.714527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.714527 (E_RNA) where: Base-Base interactions energy: -191.994 where: short stacking energy: -101.406 Base-Backbone interact. energy: -0.424 local terms energy: -101.296761 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -27.265 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: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -271.139502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.139502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.139502 (E_RNA) where: Base-Base interactions energy: -176.071 where: short stacking energy: -87.020 Base-Backbone interact. energy: -0.002 local terms energy: -95.066986 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -16.329 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -134.345730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.345730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.345730 (E_RNA) where: Base-Base interactions energy: -61.274 where: short stacking energy: -50.569 Base-Backbone interact. energy: -0.139 local terms energy: -72.932776 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -196.921921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.921921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.921921 (E_RNA) where: Base-Base interactions energy: -110.658 where: short stacking energy: -48.910 Base-Backbone interact. energy: -0.302 local terms energy: -85.962350 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -108.348942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.348942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.348942 (E_RNA) where: Base-Base interactions energy: -42.347 where: short stacking energy: -38.776 Base-Backbone interact. energy: -0.126 local terms energy: -65.876502 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -361.046058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.046058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.046058 (E_RNA) where: Base-Base interactions energy: -245.430 where: short stacking energy: -112.547 Base-Backbone interact. energy: -0.433 local terms energy: -115.182681 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -373.316387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.316387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.316387 (E_RNA) where: Base-Base interactions energy: -258.349 where: short stacking energy: -102.043 Base-Backbone interact. energy: -0.304 local terms energy: -114.663588 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -357.418069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.418069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.418069 (E_RNA) where: Base-Base interactions energy: -240.625 where: short stacking energy: -122.327 Base-Backbone interact. energy: -0.009 local terms energy: -116.784098 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -36.281 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -335.441950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.441950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.441950 (E_RNA) where: Base-Base interactions energy: -227.231 where: short stacking energy: -97.476 Base-Backbone interact. energy: -2.299 local terms energy: -105.911755 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -294.962093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.962093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.962093 (E_RNA) where: Base-Base interactions energy: -194.898 where: short stacking energy: -99.273 Base-Backbone interact. energy: 2.583 local terms energy: -102.646423 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -23.110 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -269.329035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.329035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.329035 (E_RNA) where: Base-Base interactions energy: -170.879 where: short stacking energy: -87.844 Base-Backbone interact. energy: -0.455 local terms energy: -97.995222 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -11.782 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: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -248.433128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.433128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.433128 (E_RNA) where: Base-Base interactions energy: -171.156 where: short stacking energy: -89.281 Base-Backbone interact. energy: 0.603 local terms energy: -77.880082 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -185.187931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.187931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.187931 (E_RNA) where: Base-Base interactions energy: -103.990 where: short stacking energy: -65.594 Base-Backbone interact. energy: 0.405 local terms energy: -81.602803 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -164.119324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.119324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.119324 (E_RNA) where: Base-Base interactions energy: -90.094 where: short stacking energy: -43.190 Base-Backbone interact. energy: 1.205 local terms energy: -75.230825 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -117.078674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.078674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.078674 (E_RNA) where: Base-Base interactions energy: -44.743 where: short stacking energy: -36.275 Base-Backbone interact. energy: -0.181 local terms energy: -72.155064 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: 3.837 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: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -373.239870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.239870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.239870 (E_RNA) where: Base-Base interactions energy: -252.684 where: short stacking energy: -95.813 Base-Backbone interact. energy: -0.468 local terms energy: -120.087474 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -28.547 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: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -340.476642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.476642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.476642 (E_RNA) where: Base-Base interactions energy: -224.703 where: short stacking energy: -109.774 Base-Backbone interact. energy: -0.673 local terms energy: -115.100932 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -15.836 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: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -343.763066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.763066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.763066 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -107.280 Base-Backbone interact. energy: -0.318 local terms energy: -113.487973 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -349.231849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.231849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.231849 (E_RNA) where: Base-Base interactions energy: -246.942 where: short stacking energy: -102.854 Base-Backbone interact. energy: -0.122 local terms energy: -102.167476 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -31.370 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: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -282.848986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.848986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.848986 (E_RNA) where: Base-Base interactions energy: -178.312 where: short stacking energy: -80.994 Base-Backbone interact. energy: -0.085 local terms energy: -104.452322 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -14.572 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -271.695551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.695551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.695551 (E_RNA) where: Base-Base interactions energy: -177.951 where: short stacking energy: -91.849 Base-Backbone interact. energy: -0.031 local terms energy: -93.713400 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -14.457 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: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -248.729733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.729733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.729733 (E_RNA) where: Base-Base interactions energy: -148.445 where: short stacking energy: -80.469 Base-Backbone interact. energy: -0.168 local terms energy: -100.115979 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -196.772677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.772677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.772677 (E_RNA) where: Base-Base interactions energy: -120.133 where: short stacking energy: -48.413 Base-Backbone interact. energy: -0.282 local terms energy: -76.357798 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -9.627 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: 160 Temperature: 1.300000 Total energy: -130.572845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.572845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.572845 (E_RNA) where: Base-Base interactions energy: -55.702 where: short stacking energy: -47.019 Base-Backbone interact. energy: -0.229 local terms energy: -74.642096 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -167.483933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.483933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.483933 (E_RNA) where: Base-Base interactions energy: -94.349 where: short stacking energy: -51.099 Base-Backbone interact. energy: 1.945 local terms energy: -75.079288 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -9.211 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: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -367.982896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.982896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.982896 (E_RNA) where: Base-Base interactions energy: -258.079 where: short stacking energy: -98.467 Base-Backbone interact. energy: -0.301 local terms energy: -109.602545 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -343.656288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.656288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.656288 (E_RNA) where: Base-Base interactions energy: -233.626 where: short stacking energy: -105.681 Base-Backbone interact. energy: -0.109 local terms energy: -109.921649 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -28.123 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: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -350.189003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.189003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.189003 (E_RNA) where: Base-Base interactions energy: -228.888 where: short stacking energy: -109.248 Base-Backbone interact. energy: -0.169 local terms energy: -121.132798 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -351.544822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.544822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.544822 (E_RNA) where: Base-Base interactions energy: -231.156 where: short stacking energy: -106.744 Base-Backbone interact. energy: -0.858 local terms energy: -119.531381 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -287.761795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.761795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.761795 (E_RNA) where: Base-Base interactions energy: -180.314 where: short stacking energy: -75.264 Base-Backbone interact. energy: -0.857 local terms energy: -106.591080 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -279.447572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.447572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.447572 (E_RNA) where: Base-Base interactions energy: -176.597 where: short stacking energy: -91.819 Base-Backbone interact. energy: -0.001 local terms energy: -102.849545 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -258.125295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.125295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.125295 (E_RNA) where: Base-Base interactions energy: -158.992 where: short stacking energy: -73.368 Base-Backbone interact. energy: -0.203 local terms energy: -98.930681 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -18.320 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: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -197.578783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.578783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.578783 (E_RNA) where: Base-Base interactions energy: -122.180 where: short stacking energy: -59.773 Base-Backbone interact. energy: 0.152 local terms energy: -75.551058 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -121.879071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.879071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.879071 (E_RNA) where: Base-Base interactions energy: -55.783 where: short stacking energy: -50.062 Base-Backbone interact. energy: -0.608 local terms energy: -65.488520 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -188.260415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.260415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.260415 (E_RNA) where: Base-Base interactions energy: -102.283 where: short stacking energy: -51.923 Base-Backbone interact. energy: -0.792 local terms energy: -85.185029 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -6.259 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: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -376.977077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.977077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.977077 (E_RNA) where: Base-Base interactions energy: -264.406 where: short stacking energy: -108.111 Base-Backbone interact. energy: -0.162 local terms energy: -112.408567 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -345.688595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.688595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.688595 (E_RNA) where: Base-Base interactions energy: -234.972 where: short stacking energy: -98.752 Base-Backbone interact. energy: -0.205 local terms energy: -110.511578 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -350.298628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.298628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.298628 (E_RNA) where: Base-Base interactions energy: -238.346 where: short stacking energy: -107.972 Base-Backbone interact. energy: 0.693 local terms energy: -112.645186 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -347.363871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.363871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.363871 (E_RNA) where: Base-Base interactions energy: -234.445 where: short stacking energy: -108.613 Base-Backbone interact. energy: -0.048 local terms energy: -112.870611 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -287.992891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.992891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.992891 (E_RNA) where: Base-Base interactions energy: -189.370 where: short stacking energy: -85.438 Base-Backbone interact. energy: -0.075 local terms energy: -98.547578 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -18.578 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -285.428164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.428164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.428164 (E_RNA) where: Base-Base interactions energy: -189.924 where: short stacking energy: -102.428 Base-Backbone interact. energy: -0.004 local terms energy: -95.499823 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -281.907178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.907178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.907178 (E_RNA) where: Base-Base interactions energy: -184.524 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.142 local terms energy: -97.241733 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -205.467170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.467170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.467170 (E_RNA) where: Base-Base interactions energy: -128.093 where: short stacking energy: -58.928 Base-Backbone interact. energy: -0.266 local terms energy: -77.108834 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -195.980012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.980012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.980012 (E_RNA) where: Base-Base interactions energy: -121.439 where: short stacking energy: -55.500 Base-Backbone interact. energy: -0.423 local terms energy: -74.118165 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -113.862423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.862423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.862423 (E_RNA) where: Base-Base interactions energy: -38.969 where: short stacking energy: -35.734 Base-Backbone interact. energy: -0.197 local terms energy: -74.697156 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -10.211 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: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -376.383227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.383227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.383227 (E_RNA) where: Base-Base interactions energy: -265.420 where: short stacking energy: -111.001 Base-Backbone interact. energy: -1.095 local terms energy: -109.868661 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -349.152905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.152905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.152905 (E_RNA) where: Base-Base interactions energy: -244.415 where: short stacking energy: -107.288 Base-Backbone interact. energy: -0.449 local terms energy: -104.288539 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -29.162 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: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -341.101909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.101909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.101909 (E_RNA) where: Base-Base interactions energy: -234.430 where: short stacking energy: -107.511 Base-Backbone interact. energy: -0.182 local terms energy: -106.490191 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -15.820 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: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -327.321682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.321682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.321682 (E_RNA) where: Base-Base interactions energy: -225.934 where: short stacking energy: -104.736 Base-Backbone interact. energy: 1.357 local terms energy: -102.744763 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -294.219484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.219484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.219484 (E_RNA) where: Base-Base interactions energy: -187.817 where: short stacking energy: -90.624 Base-Backbone interact. energy: -0.084 local terms energy: -106.319064 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -303.065188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.065188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.065188 (E_RNA) where: Base-Base interactions energy: -207.118 where: short stacking energy: -95.166 Base-Backbone interact. energy: 1.284 local terms energy: -97.231627 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -269.922981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.922981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.922981 (E_RNA) where: Base-Base interactions energy: -172.192 where: short stacking energy: -86.918 Base-Backbone interact. energy: -0.021 local terms energy: -97.709173 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -238.143130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.143130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.143130 (E_RNA) where: Base-Base interactions energy: -149.154 where: short stacking energy: -60.605 Base-Backbone interact. energy: -0.408 local terms energy: -88.581040 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -11.781 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: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -194.055647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.055647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.055647 (E_RNA) where: Base-Base interactions energy: -108.813 where: short stacking energy: -61.376 Base-Backbone interact. energy: -0.046 local terms energy: -85.196039 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -149.082598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.082598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.082598 (E_RNA) where: Base-Base interactions energy: -79.486 where: short stacking energy: -51.722 Base-Backbone interact. energy: -0.626 local terms energy: -68.970514 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -372.918421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.918421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.918421 (E_RNA) where: Base-Base interactions energy: -263.009 where: short stacking energy: -103.946 Base-Backbone interact. energy: -0.531 local terms energy: -109.378950 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -24.914 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -351.312222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.312222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.312222 (E_RNA) where: Base-Base interactions energy: -240.643 where: short stacking energy: -104.404 Base-Backbone interact. energy: -0.181 local terms energy: -110.487863 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -32.689 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: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -342.272947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.272947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.272947 (E_RNA) where: Base-Base interactions energy: -231.579 where: short stacking energy: -93.177 Base-Backbone interact. energy: 0.133 local terms energy: -110.826923 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -18.830 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -322.588889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.588889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.588889 (E_RNA) where: Base-Base interactions energy: -218.070 where: short stacking energy: -92.510 Base-Backbone interact. energy: 0.073 local terms energy: -104.591303 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -19.268 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: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -312.569143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.569143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.569143 (E_RNA) where: Base-Base interactions energy: -212.653 where: short stacking energy: -94.408 Base-Backbone interact. energy: 0.311 local terms energy: -100.227390 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -11.971 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: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -265.826501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.826501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.826501 (E_RNA) where: Base-Base interactions energy: -175.737 where: short stacking energy: -77.939 Base-Backbone interact. energy: 1.322 local terms energy: -91.410658 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -21.608 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: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -269.942218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.942218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.942218 (E_RNA) where: Base-Base interactions energy: -172.220 where: short stacking energy: -84.031 Base-Backbone interact. energy: -1.439 local terms energy: -96.283966 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -218.229057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.229057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.229057 (E_RNA) where: Base-Base interactions energy: -137.476 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.240 local terms energy: -80.513169 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -11.592 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: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -211.657949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.657949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.657949 (E_RNA) where: Base-Base interactions energy: -133.558 where: short stacking energy: -62.147 Base-Backbone interact. energy: -0.353 local terms energy: -77.746702 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -10.641 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: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -125.094531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.094531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.094531 (E_RNA) where: Base-Base interactions energy: -44.868 where: short stacking energy: -44.868 Base-Backbone interact. energy: -0.217 local terms energy: -80.008746 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -372.648962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.648962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.648962 (E_RNA) where: Base-Base interactions energy: -255.558 where: short stacking energy: -98.424 Base-Backbone interact. energy: -1.312 local terms energy: -115.778805 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -23.811 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: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -374.066910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.066910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.066910 (E_RNA) where: Base-Base interactions energy: -257.651 where: short stacking energy: -120.060 Base-Backbone interact. energy: -0.217 local terms energy: -116.198710 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -29.845 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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -342.174390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.174390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.174390 (E_RNA) where: Base-Base interactions energy: -232.205 where: short stacking energy: -108.680 Base-Backbone interact. energy: -0.031 local terms energy: -109.939057 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -331.512123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.512123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.512123 (E_RNA) where: Base-Base interactions energy: -225.237 where: short stacking energy: -97.596 Base-Backbone interact. energy: -0.385 local terms energy: -105.890229 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -17.434 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: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -316.474168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.474168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.474168 (E_RNA) where: Base-Base interactions energy: -221.895 where: short stacking energy: -91.524 Base-Backbone interact. energy: 2.073 local terms energy: -96.652938 where: bonds (distance) C4'-P energy: -9.571 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -21.662 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: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -276.615719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.615719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.615719 (E_RNA) where: Base-Base interactions energy: -175.750 where: short stacking energy: -81.941 Base-Backbone interact. energy: -0.065 local terms energy: -100.800112 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -275.772331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.772331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.772331 (E_RNA) where: Base-Base interactions energy: -169.627 where: short stacking energy: -82.648 Base-Backbone interact. energy: -0.686 local terms energy: -105.459282 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -219.221404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.221404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.221404 (E_RNA) where: Base-Base interactions energy: -135.251 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.529 local terms energy: -83.441049 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -249.109099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.109099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.109099 (E_RNA) where: Base-Base interactions energy: -167.944 where: short stacking energy: -70.488 Base-Backbone interact. energy: -1.023 local terms energy: -80.141716 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -120.935950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.935950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.935950 (E_RNA) where: Base-Base interactions energy: -50.911 where: short stacking energy: -50.779 Base-Backbone interact. energy: -0.287 local terms energy: -69.737234 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -377.198591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.198591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.198591 (E_RNA) where: Base-Base interactions energy: -255.980 where: short stacking energy: -109.979 Base-Backbone interact. energy: -0.162 local terms energy: -121.056793 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -371.196278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.196278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.196278 (E_RNA) where: Base-Base interactions energy: -259.731 where: short stacking energy: -98.722 Base-Backbone interact. energy: -0.932 local terms energy: -110.533374 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -335.847328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.847328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.847328 (E_RNA) where: Base-Base interactions energy: -221.799 where: short stacking energy: -93.460 Base-Backbone interact. energy: 0.727 local terms energy: -114.775472 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -348.213753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.213753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.213753 (E_RNA) where: Base-Base interactions energy: -241.914 where: short stacking energy: -100.411 Base-Backbone interact. energy: -0.335 local terms energy: -105.964073 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -283.951313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.951313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.951313 (E_RNA) where: Base-Base interactions energy: -188.444 where: short stacking energy: -86.437 Base-Backbone interact. energy: -0.101 local terms energy: -95.406209 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -21.041 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -283.499765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.499765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.499765 (E_RNA) where: Base-Base interactions energy: -192.505 where: short stacking energy: -91.573 Base-Backbone interact. energy: -1.649 local terms energy: -89.345829 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -267.450522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.450522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.450522 (E_RNA) where: Base-Base interactions energy: -176.647 where: short stacking energy: -88.020 Base-Backbone interact. energy: -0.244 local terms energy: -90.559961 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -197.488601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.488601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.488601 (E_RNA) where: Base-Base interactions energy: -117.701 where: short stacking energy: -73.677 Base-Backbone interact. energy: -0.388 local terms energy: -79.399302 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -12.590 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: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -247.172267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.172267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.172267 (E_RNA) where: Base-Base interactions energy: -162.277 where: short stacking energy: -64.230 Base-Backbone interact. energy: -0.723 local terms energy: -84.171927 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -141.049464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.049464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.049464 (E_RNA) where: Base-Base interactions energy: -78.446 where: short stacking energy: -38.309 Base-Backbone interact. energy: 3.048 local terms energy: -65.651764 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: 1.127 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: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -375.801243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.801243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.801243 (E_RNA) where: Base-Base interactions energy: -256.308 where: short stacking energy: -120.608 Base-Backbone interact. energy: -0.196 local terms energy: -119.297241 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -33.747 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: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -368.305139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.305139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.305139 (E_RNA) where: Base-Base interactions energy: -249.252 where: short stacking energy: -97.773 Base-Backbone interact. energy: -1.045 local terms energy: -118.008134 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -23.689 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -329.252465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.252465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.252465 (E_RNA) where: Base-Base interactions energy: -221.780 where: short stacking energy: -97.705 Base-Backbone interact. energy: -0.066 local terms energy: -107.406640 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -25.226 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: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -289.034885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.034885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.034885 (E_RNA) where: Base-Base interactions energy: -170.721 where: short stacking energy: -82.902 Base-Backbone interact. energy: -0.811 local terms energy: -117.503044 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -13.152 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: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -333.160898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.160898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.160898 (E_RNA) where: Base-Base interactions energy: -220.013 where: short stacking energy: -101.546 Base-Backbone interact. energy: -0.847 local terms energy: -112.301236 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -293.021239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.021239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.021239 (E_RNA) where: Base-Base interactions energy: -188.317 where: short stacking energy: -88.110 Base-Backbone interact. energy: 0.319 local terms energy: -105.022921 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -16.559 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: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -275.578137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.578137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.578137 (E_RNA) where: Base-Base interactions energy: -172.597 where: short stacking energy: -82.122 Base-Backbone interact. energy: -0.996 local terms energy: -101.985054 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -289.148836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.148836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.148836 (E_RNA) where: Base-Base interactions energy: -195.719 where: short stacking energy: -80.821 Base-Backbone interact. energy: -0.091 local terms energy: -93.338398 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -177.809676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.809676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.809676 (E_RNA) where: Base-Base interactions energy: -103.642 where: short stacking energy: -43.186 Base-Backbone interact. energy: -0.793 local terms energy: -73.374456 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -1.098 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: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -135.642483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.642483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.642483 (E_RNA) where: Base-Base interactions energy: -75.409 where: short stacking energy: -44.468 Base-Backbone interact. energy: 0.621 local terms energy: -60.853688 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: 2.975 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: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -379.770465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.770465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.770465 (E_RNA) where: Base-Base interactions energy: -267.585 where: short stacking energy: -101.935 Base-Backbone interact. energy: -0.897 local terms energy: -111.288358 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -358.555184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.555184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.555184 (E_RNA) where: Base-Base interactions energy: -245.841 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.167 local terms energy: -112.546926 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -32.871 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: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -290.379918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.379918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.379918 (E_RNA) where: Base-Base interactions energy: -180.387 where: short stacking energy: -88.498 Base-Backbone interact. energy: -0.229 local terms energy: -109.763843 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -28.314 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: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -327.891324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.891324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.891324 (E_RNA) where: Base-Base interactions energy: -222.567 where: short stacking energy: -93.831 Base-Backbone interact. energy: -0.417 local terms energy: -104.907229 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -13.401 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: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -294.771808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.771808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.771808 (E_RNA) where: Base-Base interactions energy: -188.454 where: short stacking energy: -82.311 Base-Backbone interact. energy: -2.157 local terms energy: -104.161075 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -18.161 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: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -331.608434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.608434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.608434 (E_RNA) where: Base-Base interactions energy: -221.779 where: short stacking energy: -91.864 Base-Backbone interact. energy: -0.009 local terms energy: -109.821087 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -24.650 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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -273.144274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.144274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.144274 (E_RNA) where: Base-Base interactions energy: -178.881 where: short stacking energy: -90.568 Base-Backbone interact. energy: -1.219 local terms energy: -93.044463 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -288.424322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.424322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.424322 (E_RNA) where: Base-Base interactions energy: -192.568 where: short stacking energy: -75.117 Base-Backbone interact. energy: 0.779 local terms energy: -96.635145 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -21.198 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: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -133.046397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.046397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.046397 (E_RNA) where: Base-Base interactions energy: -60.120 where: short stacking energy: -30.817 Base-Backbone interact. energy: -0.246 local terms energy: -72.680872 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -114.050337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.050337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.050337 (E_RNA) where: Base-Base interactions energy: -47.611 where: short stacking energy: -41.539 Base-Backbone interact. energy: 1.442 local terms energy: -67.880717 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -372.531602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.531602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.531602 (E_RNA) where: Base-Base interactions energy: -259.976 where: short stacking energy: -106.341 Base-Backbone interact. energy: -0.431 local terms energy: -112.124913 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -369.842208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.842208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.842208 (E_RNA) where: Base-Base interactions energy: -249.627 where: short stacking energy: -116.898 Base-Backbone interact. energy: -0.087 local terms energy: -120.128303 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -22.444 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: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -300.487870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.487870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.487870 (E_RNA) where: Base-Base interactions energy: -188.677 where: short stacking energy: -99.585 Base-Backbone interact. energy: -0.050 local terms energy: -111.761337 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -19.842 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: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -339.004894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.004894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.004894 (E_RNA) where: Base-Base interactions energy: -230.127 where: short stacking energy: -106.270 Base-Backbone interact. energy: -0.184 local terms energy: -108.694684 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -16.438 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: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -288.203702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203702 (E_RNA) where: Base-Base interactions energy: -201.920 where: short stacking energy: -79.978 Base-Backbone interact. energy: -0.380 local terms energy: -85.903249 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -274.227785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.227785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.227785 (E_RNA) where: Base-Base interactions energy: -181.210 where: short stacking energy: -89.689 Base-Backbone interact. energy: -0.452 local terms energy: -92.565822 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -322.865908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.865908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.865908 (E_RNA) where: Base-Base interactions energy: -213.986 where: short stacking energy: -96.464 Base-Backbone interact. energy: 0.100 local terms energy: -108.979852 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -28.639 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: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -271.389499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.389499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.389499 (E_RNA) where: Base-Base interactions energy: -192.976 where: short stacking energy: -76.652 Base-Backbone interact. energy: -0.299 local terms energy: -78.114594 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -17.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -146.130419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.130419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.130419 (E_RNA) where: Base-Base interactions energy: -75.164 where: short stacking energy: -45.360 Base-Backbone interact. energy: -0.474 local terms energy: -70.492575 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -114.673062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.673062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.673062 (E_RNA) where: Base-Base interactions energy: -48.904 where: short stacking energy: -37.226 Base-Backbone interact. energy: 0.418 local terms energy: -66.187856 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: 1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -376.020656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.020656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.020656 (E_RNA) where: Base-Base interactions energy: -250.652 where: short stacking energy: -118.381 Base-Backbone interact. energy: -0.045 local terms energy: -125.323747 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -376.385827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.385827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.385827 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -106.193 Base-Backbone interact. energy: -0.514 local terms energy: -112.695435 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -339.927326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.927326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.927326 (E_RNA) where: Base-Base interactions energy: -229.503 where: short stacking energy: -105.030 Base-Backbone interact. energy: -1.175 local terms energy: -109.248695 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -302.249671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.249671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.249671 (E_RNA) where: Base-Base interactions energy: -191.940 where: short stacking energy: -104.434 Base-Backbone interact. energy: -0.114 local terms energy: -110.196284 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -301.884130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.884130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.884130 (E_RNA) where: Base-Base interactions energy: -196.690 where: short stacking energy: -89.526 Base-Backbone interact. energy: -0.294 local terms energy: -104.899199 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -15.648 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: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -285.065409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.065409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.065409 (E_RNA) where: Base-Base interactions energy: -182.622 where: short stacking energy: -94.040 Base-Backbone interact. energy: -1.113 local terms energy: -101.330110 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -317.835935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.835935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.835935 (E_RNA) where: Base-Base interactions energy: -218.679 where: short stacking energy: -91.461 Base-Backbone interact. energy: -0.011 local terms energy: -99.145973 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -241.802025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.802025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.802025 (E_RNA) where: Base-Base interactions energy: -147.047 where: short stacking energy: -66.370 Base-Backbone interact. energy: -0.481 local terms energy: -94.273221 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -11.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -155.388646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.388646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.388646 (E_RNA) where: Base-Base interactions energy: -90.060 where: short stacking energy: -45.098 Base-Backbone interact. energy: -1.014 local terms energy: -64.314918 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -2.958 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: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -109.475314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.475314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.475314 (E_RNA) where: Base-Base interactions energy: -41.756 where: short stacking energy: -39.465 Base-Backbone interact. energy: 0.264 local terms energy: -67.983756 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -371.231753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.231753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.231753 (E_RNA) where: Base-Base interactions energy: -247.308 where: short stacking energy: -106.822 Base-Backbone interact. energy: -0.224 local terms energy: -123.699793 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -370.266889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.266889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.266889 (E_RNA) where: Base-Base interactions energy: -268.338 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.169 local terms energy: -101.760388 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -338.995433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.995433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.995433 (E_RNA) where: Base-Base interactions energy: -236.991 where: short stacking energy: -109.295 Base-Backbone interact. energy: -0.377 local terms energy: -101.628235 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -311.139654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.139654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.139654 (E_RNA) where: Base-Base interactions energy: -203.402 where: short stacking energy: -92.137 Base-Backbone interact. energy: -0.500 local terms energy: -107.236871 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -24.537 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: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -290.374970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.374970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.374970 (E_RNA) where: Base-Base interactions energy: -195.328 where: short stacking energy: -87.178 Base-Backbone interact. energy: 0.118 local terms energy: -95.164940 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -338.065284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.065284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.065284 (E_RNA) where: Base-Base interactions energy: -227.850 where: short stacking energy: -103.374 Base-Backbone interact. energy: -0.013 local terms energy: -110.202229 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -18.044 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: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -259.202064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.202064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.202064 (E_RNA) where: Base-Base interactions energy: -172.505 where: short stacking energy: -84.680 Base-Backbone interact. energy: -0.036 local terms energy: -86.660255 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -228.582420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.582420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.582420 (E_RNA) where: Base-Base interactions energy: -141.465 where: short stacking energy: -65.768 Base-Backbone interact. energy: 1.890 local terms energy: -89.007649 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -142.228076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.228076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.228076 (E_RNA) where: Base-Base interactions energy: -72.361 where: short stacking energy: -50.217 Base-Backbone interact. energy: -0.267 local terms energy: -69.599940 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -105.882184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.882184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.882184 (E_RNA) where: Base-Base interactions energy: -42.084 where: short stacking energy: -26.302 Base-Backbone interact. energy: 0.064 local terms energy: -63.862188 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: 3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -381.620977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.620977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.620977 (E_RNA) where: Base-Base interactions energy: -268.632 where: short stacking energy: -108.489 Base-Backbone interact. energy: -0.589 local terms energy: -112.400681 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -15.383 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: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -369.567502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.567502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.567502 (E_RNA) where: Base-Base interactions energy: -247.295 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.670 local terms energy: -121.602569 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -34.111 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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -340.099360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.099360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.099360 (E_RNA) where: Base-Base interactions energy: -221.981 where: short stacking energy: -100.000 Base-Backbone interact. energy: 0.043 local terms energy: -118.161453 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -22.254 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: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -318.832865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.832865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.832865 (E_RNA) where: Base-Base interactions energy: -205.440 where: short stacking energy: -94.490 Base-Backbone interact. energy: -0.333 local terms energy: -113.059895 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -30.175 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: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -343.603412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.603412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.603412 (E_RNA) where: Base-Base interactions energy: -232.634 where: short stacking energy: -105.350 Base-Backbone interact. energy: 2.962 local terms energy: -113.931407 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -17.148 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: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -287.972987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.972987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.972987 (E_RNA) where: Base-Base interactions energy: -198.495 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.218 local terms energy: -89.260259 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -295.987063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.987063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.987063 (E_RNA) where: Base-Base interactions energy: -201.468 where: short stacking energy: -77.454 Base-Backbone interact. energy: 1.151 local terms energy: -95.670269 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -247.336699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.336699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.336699 (E_RNA) where: Base-Base interactions energy: -159.667 where: short stacking energy: -69.647 Base-Backbone interact. energy: 0.184 local terms energy: -87.852895 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -128.437171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.437171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.437171 (E_RNA) where: Base-Base interactions energy: -52.831 where: short stacking energy: -52.831 Base-Backbone interact. energy: -0.192 local terms energy: -75.414240 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -121.001203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.001203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.001203 (E_RNA) where: Base-Base interactions energy: -46.056 where: short stacking energy: -46.056 Base-Backbone interact. energy: -0.381 local terms energy: -74.563887 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -378.531929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.531929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.531929 (E_RNA) where: Base-Base interactions energy: -267.674 where: short stacking energy: -103.791 Base-Backbone interact. energy: -0.646 local terms energy: -110.212364 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -372.708320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.708320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.708320 (E_RNA) where: Base-Base interactions energy: -246.123 where: short stacking energy: -107.150 Base-Backbone interact. energy: -0.123 local terms energy: -126.462613 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -32.920 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: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -342.110732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.110732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.110732 (E_RNA) where: Base-Base interactions energy: -222.891 where: short stacking energy: -94.678 Base-Backbone interact. energy: -0.725 local terms energy: -118.494523 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -336.795002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.795002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.795002 (E_RNA) where: Base-Base interactions energy: -220.058 where: short stacking energy: -100.160 Base-Backbone interact. energy: 2.579 local terms energy: -119.315224 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -31.174 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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -305.248496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.248496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.248496 (E_RNA) where: Base-Base interactions energy: -206.398 where: short stacking energy: -98.978 Base-Backbone interact. energy: -0.509 local terms energy: -98.340806 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -303.872680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.872680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.872680 (E_RNA) where: Base-Base interactions energy: -214.521 where: short stacking energy: -84.544 Base-Backbone interact. energy: 1.701 local terms energy: -91.052586 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -19.010 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: 173 Temperature: 1.200000 Total energy: -276.948714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.948714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.948714 (E_RNA) where: Base-Base interactions energy: -178.218 where: short stacking energy: -80.289 Base-Backbone interact. energy: -0.047 local terms energy: -98.683785 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -257.008413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.008413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.008413 (E_RNA) where: Base-Base interactions energy: -174.899 where: short stacking energy: -75.577 Base-Backbone interact. energy: -0.005 local terms energy: -82.104322 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -115.684746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.684746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.684746 (E_RNA) where: Base-Base interactions energy: -50.555 where: short stacking energy: -42.106 Base-Backbone interact. energy: -0.186 local terms energy: -64.943876 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -126.220917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.220917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.220917 (E_RNA) where: Base-Base interactions energy: -58.700 where: short stacking energy: -50.269 Base-Backbone interact. energy: 1.328 local terms energy: -68.849223 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -11.558 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: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -379.243914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.243914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.243914 (E_RNA) where: Base-Base interactions energy: -263.681 where: short stacking energy: -104.516 Base-Backbone interact. energy: 0.099 local terms energy: -115.661424 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -374.185756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.185756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.185756 (E_RNA) where: Base-Base interactions energy: -254.690 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.759 local terms energy: -118.737277 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -342.177637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.177637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.177637 (E_RNA) where: Base-Base interactions energy: -231.290 where: short stacking energy: -110.188 Base-Backbone interact. energy: -0.001 local terms energy: -110.886268 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -323.979313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.979313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.979313 (E_RNA) where: Base-Base interactions energy: -217.676 where: short stacking energy: -95.606 Base-Backbone interact. energy: -0.210 local terms energy: -106.093647 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -321.243625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.243625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.243625 (E_RNA) where: Base-Base interactions energy: -212.314 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.034 local terms energy: -108.894994 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -301.621989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.621989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.621989 (E_RNA) where: Base-Base interactions energy: -208.045 where: short stacking energy: -86.000 Base-Backbone interact. energy: -0.316 local terms energy: -93.261096 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -265.200854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.200854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.200854 (E_RNA) where: Base-Base interactions energy: -173.570 where: short stacking energy: -77.227 Base-Backbone interact. energy: -0.255 local terms energy: -91.375807 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -255.040910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.040910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.040910 (E_RNA) where: Base-Base interactions energy: -163.398 where: short stacking energy: -75.433 Base-Backbone interact. energy: -0.170 local terms energy: -91.472393 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -8.963 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: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -116.612321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.612321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.612321 (E_RNA) where: Base-Base interactions energy: -52.107 where: short stacking energy: -30.322 Base-Backbone interact. energy: 1.985 local terms energy: -66.490208 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -13.506 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -162.666757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.666757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.666757 (E_RNA) where: Base-Base interactions energy: -91.409 where: short stacking energy: -48.168 Base-Backbone interact. energy: 1.119 local terms energy: -72.377480 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -5.004 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: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -386.613077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.613077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.613077 (E_RNA) where: Base-Base interactions energy: -266.584 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.106 local terms energy: -119.923338 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -377.504448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.504448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.504448 (E_RNA) where: Base-Base interactions energy: -249.831 where: short stacking energy: -117.354 Base-Backbone interact. energy: -2.211 local terms energy: -125.462583 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -338.865467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.865467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.865467 (E_RNA) where: Base-Base interactions energy: -230.153 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.372 local terms energy: -108.341005 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -333.394778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.394778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.394778 (E_RNA) where: Base-Base interactions energy: -227.940 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.483 local terms energy: -104.971662 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -320.221701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.221701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.221701 (E_RNA) where: Base-Base interactions energy: -223.569 where: short stacking energy: -104.146 Base-Backbone interact. energy: -0.095 local terms energy: -96.558486 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -322.687419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.687419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.687419 (E_RNA) where: Base-Base interactions energy: -221.076 where: short stacking energy: -96.397 Base-Backbone interact. energy: -0.208 local terms energy: -101.403088 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -253.868327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.868327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.868327 (E_RNA) where: Base-Base interactions energy: -167.022 where: short stacking energy: -65.141 Base-Backbone interact. energy: -0.428 local terms energy: -86.418052 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -259.488496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.488496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.488496 (E_RNA) where: Base-Base interactions energy: -165.311 where: short stacking energy: -80.146 Base-Backbone interact. energy: -0.483 local terms energy: -93.694461 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -137.810957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.810957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.810957 (E_RNA) where: Base-Base interactions energy: -67.572 where: short stacking energy: -35.201 Base-Backbone interact. energy: -0.613 local terms energy: -69.626047 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -112.870156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.870156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.870156 (E_RNA) where: Base-Base interactions energy: -36.268 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.284 local terms energy: -76.318584 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -364.407365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.407365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.407365 (E_RNA) where: Base-Base interactions energy: -245.150 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.824 local terms energy: -118.433620 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -14.466 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: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -372.311354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.311354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.311354 (E_RNA) where: Base-Base interactions energy: -259.999 where: short stacking energy: -99.339 Base-Backbone interact. energy: -0.042 local terms energy: -112.270142 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -347.209068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.209068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.209068 (E_RNA) where: Base-Base interactions energy: -243.455 where: short stacking energy: -104.175 Base-Backbone interact. energy: -0.112 local terms energy: -103.642277 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -342.924905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.924905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.924905 (E_RNA) where: Base-Base interactions energy: -234.228 where: short stacking energy: -108.178 Base-Backbone interact. energy: -0.540 local terms energy: -108.157297 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -333.014339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.014339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.014339 (E_RNA) where: Base-Base interactions energy: -224.782 where: short stacking energy: -93.213 Base-Backbone interact. energy: -0.114 local terms energy: -108.118532 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -300.773815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.773815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.773815 (E_RNA) where: Base-Base interactions energy: -210.419 where: short stacking energy: -94.343 Base-Backbone interact. energy: -1.070 local terms energy: -89.284308 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -277.745284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.745284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.745284 (E_RNA) where: Base-Base interactions energy: -190.497 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.537 local terms energy: -86.712071 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -5.298 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: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -250.960771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.960771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.960771 (E_RNA) where: Base-Base interactions energy: -170.472 where: short stacking energy: -79.405 Base-Backbone interact. energy: -0.308 local terms energy: -80.179901 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -151.581597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.581597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.581597 (E_RNA) where: Base-Base interactions energy: -83.409 where: short stacking energy: -48.599 Base-Backbone interact. energy: 0.157 local terms energy: -68.329877 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -7.975 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: 176 Temperature: 1.350000 Total energy: -120.209219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.209219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.209219 (E_RNA) where: Base-Base interactions energy: -55.396 where: short stacking energy: -30.115 Base-Backbone interact. energy: -0.271 local terms energy: -64.542226 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -368.902870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.902870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.902870 (E_RNA) where: Base-Base interactions energy: -247.640 where: short stacking energy: -117.319 Base-Backbone interact. energy: -0.586 local terms energy: -120.676848 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -353.710856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.710856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.710856 (E_RNA) where: Base-Base interactions energy: -246.465 where: short stacking energy: -91.785 Base-Backbone interact. energy: -0.190 local terms energy: -107.055995 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -23.791 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: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -364.842074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.842074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.842074 (E_RNA) where: Base-Base interactions energy: -250.657 where: short stacking energy: -94.073 Base-Backbone interact. energy: -0.590 local terms energy: -113.594816 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -327.635373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.635373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.635373 (E_RNA) where: Base-Base interactions energy: -225.010 where: short stacking energy: -99.279 Base-Backbone interact. energy: -0.104 local terms energy: -102.521348 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -13.631 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -326.184580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.184580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.184580 (E_RNA) where: Base-Base interactions energy: -216.463 where: short stacking energy: -96.268 Base-Backbone interact. energy: -0.248 local terms energy: -109.473467 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -16.978 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -302.382087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.382087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.382087 (E_RNA) where: Base-Base interactions energy: -203.276 where: short stacking energy: -85.075 Base-Backbone interact. energy: -0.526 local terms energy: -98.580168 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -249.209956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.209956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.209956 (E_RNA) where: Base-Base interactions energy: -164.724 where: short stacking energy: -72.502 Base-Backbone interact. energy: -0.685 local terms energy: -83.801125 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -19.029 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -247.019738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.019738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.019738 (E_RNA) where: Base-Base interactions energy: -152.778 where: short stacking energy: -83.881 Base-Backbone interact. energy: -0.702 local terms energy: -93.539060 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -108.634068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.634068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.634068 (E_RNA) where: Base-Base interactions energy: -38.711 where: short stacking energy: -36.397 Base-Backbone interact. energy: -0.412 local terms energy: -69.510331 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -112.674038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.674038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.674038 (E_RNA) where: Base-Base interactions energy: -53.522 where: short stacking energy: -35.553 Base-Backbone interact. energy: -0.671 local terms energy: -58.481116 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: 6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -358.983192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.983192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.983192 (E_RNA) where: Base-Base interactions energy: -251.162 where: short stacking energy: -100.021 Base-Backbone interact. energy: -0.053 local terms energy: -107.768583 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -365.144759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.144759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.144759 (E_RNA) where: Base-Base interactions energy: -243.563 where: short stacking energy: -116.156 Base-Backbone interact. energy: -2.656 local terms energy: -118.925330 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -16.115 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: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -343.451037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.451037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.451037 (E_RNA) where: Base-Base interactions energy: -230.525 where: short stacking energy: -111.413 Base-Backbone interact. energy: -0.254 local terms energy: -112.671406 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -17.391 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: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -343.200140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.200140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.200140 (E_RNA) where: Base-Base interactions energy: -239.854 where: short stacking energy: -93.379 Base-Backbone interact. energy: -0.207 local terms energy: -103.139711 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -313.595492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.595492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.595492 (E_RNA) where: Base-Base interactions energy: -209.045 where: short stacking energy: -98.382 Base-Backbone interact. energy: -0.442 local terms energy: -104.109080 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -27.662 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: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -333.287229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.287229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.287229 (E_RNA) where: Base-Base interactions energy: -217.663 where: short stacking energy: -96.753 Base-Backbone interact. energy: -0.122 local terms energy: -115.502669 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -34.826 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: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -263.921929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.921929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.921929 (E_RNA) where: Base-Base interactions energy: -163.005 where: short stacking energy: -78.449 Base-Backbone interact. energy: -2.276 local terms energy: -98.641672 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -291.055798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.055798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.055798 (E_RNA) where: Base-Base interactions energy: -208.578 where: short stacking energy: -82.036 Base-Backbone interact. energy: -0.154 local terms energy: -82.324333 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -4.151 tors. eta vs tors. theta energy: -15.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -115.259278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.259278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.259278 (E_RNA) where: Base-Base interactions energy: -44.885 where: short stacking energy: -42.521 Base-Backbone interact. energy: -0.553 local terms energy: -69.821270 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -9.523 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: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -147.885050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.885050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.885050 (E_RNA) where: Base-Base interactions energy: -78.649 where: short stacking energy: -47.484 Base-Backbone interact. energy: 0.764 local terms energy: -70.000495 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -364.334306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.334306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.334306 (E_RNA) where: Base-Base interactions energy: -252.110 where: short stacking energy: -98.880 Base-Backbone interact. energy: -0.156 local terms energy: -112.068112 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -18.536 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: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -359.888293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.888293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.888293 (E_RNA) where: Base-Base interactions energy: -249.070 where: short stacking energy: -115.875 Base-Backbone interact. energy: -0.556 local terms energy: -110.261711 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -33.829 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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -337.534995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.534995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.534995 (E_RNA) where: Base-Base interactions energy: -233.273 where: short stacking energy: -101.909 Base-Backbone interact. energy: -1.111 local terms energy: -103.150643 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -24.670 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: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -352.704745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.704745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.704745 (E_RNA) where: Base-Base interactions energy: -248.527 where: short stacking energy: -96.977 Base-Backbone interact. energy: -0.382 local terms energy: -103.796391 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -313.925911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.925911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.925911 (E_RNA) where: Base-Base interactions energy: -216.163 where: short stacking energy: -89.339 Base-Backbone interact. energy: -1.051 local terms energy: -96.711665 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -16.453 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -314.794583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.794583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.794583 (E_RNA) where: Base-Base interactions energy: -209.721 where: short stacking energy: -93.438 Base-Backbone interact. energy: -1.810 local terms energy: -103.262958 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -268.454940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.454940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.454940 (E_RNA) where: Base-Base interactions energy: -174.335 where: short stacking energy: -89.133 Base-Backbone interact. energy: 0.155 local terms energy: -94.274995 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -7.044 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: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -240.583584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.583584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.583584 (E_RNA) where: Base-Base interactions energy: -156.974 where: short stacking energy: -70.244 Base-Backbone interact. energy: -0.097 local terms energy: -83.512366 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -131.670923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.670923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.670923 (E_RNA) where: Base-Base interactions energy: -67.911 where: short stacking energy: -47.060 Base-Backbone interact. energy: -0.825 local terms energy: -62.934052 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -7.750 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: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -120.989119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.989119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.989119 (E_RNA) where: Base-Base interactions energy: -48.824 where: short stacking energy: -47.005 Base-Backbone interact. energy: -0.343 local terms energy: -71.822049 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -6.721 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: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -366.605928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.605928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.605928 (E_RNA) where: Base-Base interactions energy: -254.365 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.076 local terms energy: -112.165158 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -355.660248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.660248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.660248 (E_RNA) where: Base-Base interactions energy: -239.325 where: short stacking energy: -105.361 Base-Backbone interact. energy: -1.261 local terms energy: -115.073877 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -31.259 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: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -349.719252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.719252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.719252 (E_RNA) where: Base-Base interactions energy: -248.786 where: short stacking energy: -95.688 Base-Backbone interact. energy: -0.655 local terms energy: -100.277618 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -12.453 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: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -328.987806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.987806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.987806 (E_RNA) where: Base-Base interactions energy: -228.316 where: short stacking energy: -98.305 Base-Backbone interact. energy: 1.258 local terms energy: -101.930062 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -314.735629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.735629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.735629 (E_RNA) where: Base-Base interactions energy: -207.348 where: short stacking energy: -89.280 Base-Backbone interact. energy: -0.232 local terms energy: -107.155431 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -17.034 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: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -312.541970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.541970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.541970 (E_RNA) where: Base-Base interactions energy: -212.345 where: short stacking energy: -91.085 Base-Backbone interact. energy: -1.227 local terms energy: -98.969688 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -9.864 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -266.592693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.592693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.592693 (E_RNA) where: Base-Base interactions energy: -177.871 where: short stacking energy: -81.888 Base-Backbone interact. energy: 0.645 local terms energy: -89.366268 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -242.318602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.318602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.318602 (E_RNA) where: Base-Base interactions energy: -151.900 where: short stacking energy: -73.652 Base-Backbone interact. energy: -0.358 local terms energy: -90.060586 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -144.632628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.632628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.632628 (E_RNA) where: Base-Base interactions energy: -65.241 where: short stacking energy: -38.763 Base-Backbone interact. energy: -0.274 local terms energy: -79.117467 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -5.106 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: 180 Temperature: 1.350000 Total energy: -192.132574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.132574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.132574 (E_RNA) where: Base-Base interactions energy: -100.730 where: short stacking energy: -63.982 Base-Backbone interact. energy: 0.285 local terms energy: -91.688044 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -376.949443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.949443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.949443 (E_RNA) where: Base-Base interactions energy: -264.579 where: short stacking energy: -95.610 Base-Backbone interact. energy: 0.125 local terms energy: -112.494716 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -370.353696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.353696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.353696 (E_RNA) where: Base-Base interactions energy: -252.734 where: short stacking energy: -103.596 Base-Backbone interact. energy: -0.281 local terms energy: -117.338509 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -370.014241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.014241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.014241 (E_RNA) where: Base-Base interactions energy: -248.652 where: short stacking energy: -119.871 Base-Backbone interact. energy: 1.225 local terms energy: -122.587516 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -323.445895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.445895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.445895 (E_RNA) where: Base-Base interactions energy: -224.442 where: short stacking energy: -94.177 Base-Backbone interact. energy: -0.244 local terms energy: -98.760084 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -24.224 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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -306.571673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.571673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.571673 (E_RNA) where: Base-Base interactions energy: -210.962 where: short stacking energy: -101.775 Base-Backbone interact. energy: -0.375 local terms energy: -95.234385 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -275.990194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.990194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.990194 (E_RNA) where: Base-Base interactions energy: -178.433 where: short stacking energy: -71.594 Base-Backbone interact. energy: -0.336 local terms energy: -97.221408 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -301.297419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.297419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.297419 (E_RNA) where: Base-Base interactions energy: -200.444 where: short stacking energy: -89.307 Base-Backbone interact. energy: -0.872 local terms energy: -99.982337 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -234.505047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.505047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.505047 (E_RNA) where: Base-Base interactions energy: -148.403 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.135 local terms energy: -85.966481 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -130.252059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.252059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.252059 (E_RNA) where: Base-Base interactions energy: -52.494 where: short stacking energy: -48.699 Base-Backbone interact. energy: -0.326 local terms energy: -77.432122 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -5.130 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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -142.345170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.345170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.345170 (E_RNA) where: Base-Base interactions energy: -75.622 where: short stacking energy: -40.866 Base-Backbone interact. energy: -0.249 local terms energy: -66.473869 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: 1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -370.065806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.065806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.065806 (E_RNA) where: Base-Base interactions energy: -260.709 where: short stacking energy: -100.705 Base-Backbone interact. energy: -0.619 local terms energy: -108.737965 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -365.924757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.924757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.924757 (E_RNA) where: Base-Base interactions energy: -253.879 where: short stacking energy: -91.780 Base-Backbone interact. energy: 0.100 local terms energy: -112.145965 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -16.973 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -333.323972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.323972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.323972 (E_RNA) where: Base-Base interactions energy: -228.599 where: short stacking energy: -97.943 Base-Backbone interact. energy: -0.117 local terms energy: -104.607559 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -350.517182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.517182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.517182 (E_RNA) where: Base-Base interactions energy: -244.467 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.597 local terms energy: -105.452915 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -336.848407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.848407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.848407 (E_RNA) where: Base-Base interactions energy: -225.016 where: short stacking energy: -101.692 Base-Backbone interact. energy: -0.130 local terms energy: -111.701815 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -32.606 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: 182 Temperature: 1.150000 Total energy: -275.053092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.053092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.053092 (E_RNA) where: Base-Base interactions energy: -168.840 where: short stacking energy: -83.045 Base-Backbone interact. energy: 0.370 local terms energy: -106.583334 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -316.177846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.177846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.177846 (E_RNA) where: Base-Base interactions energy: -213.058 where: short stacking energy: -96.832 Base-Backbone interact. energy: -0.202 local terms energy: -102.918085 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -160.671946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.671946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.671946 (E_RNA) where: Base-Base interactions energy: -85.312 where: short stacking energy: -61.711 Base-Backbone interact. energy: -0.139 local terms energy: -75.220923 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -125.011677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.011677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.011677 (E_RNA) where: Base-Base interactions energy: -54.677 where: short stacking energy: -39.057 Base-Backbone interact. energy: -0.293 local terms energy: -70.041693 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -2.206 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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -102.733566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.733566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.733566 (E_RNA) where: Base-Base interactions energy: -36.363 where: short stacking energy: -34.689 Base-Backbone interact. energy: -0.025 local terms energy: -66.345166 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: 1.840 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: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -372.289439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.289439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.289439 (E_RNA) where: Base-Base interactions energy: -264.400 where: short stacking energy: -103.368 Base-Backbone interact. energy: -0.533 local terms energy: -107.356152 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -342.816738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.816738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.816738 (E_RNA) where: Base-Base interactions energy: -229.246 where: short stacking energy: -106.094 Base-Backbone interact. energy: -2.682 local terms energy: -110.889243 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -19.061 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: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -366.377514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.377514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.377514 (E_RNA) where: Base-Base interactions energy: -249.920 where: short stacking energy: -96.522 Base-Backbone interact. energy: -0.115 local terms energy: -116.342692 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -356.297078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.297078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.297078 (E_RNA) where: Base-Base interactions energy: -240.147 where: short stacking energy: -118.213 Base-Backbone interact. energy: -0.130 local terms energy: -116.020594 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -333.861093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.861093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.861093 (E_RNA) where: Base-Base interactions energy: -227.980 where: short stacking energy: -109.653 Base-Backbone interact. energy: -1.635 local terms energy: -104.245972 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -11.547 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: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -301.942925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.942925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.942925 (E_RNA) where: Base-Base interactions energy: -197.337 where: short stacking energy: -85.861 Base-Backbone interact. energy: -0.374 local terms energy: -104.231425 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -269.914911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.914911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.914911 (E_RNA) where: Base-Base interactions energy: -168.645 where: short stacking energy: -81.643 Base-Backbone interact. energy: 0.776 local terms energy: -102.045951 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -187.802927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.802927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.802927 (E_RNA) where: Base-Base interactions energy: -111.617 where: short stacking energy: -59.350 Base-Backbone interact. energy: -0.081 local terms energy: -76.105103 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -128.957693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.957693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.957693 (E_RNA) where: Base-Base interactions energy: -67.225 where: short stacking energy: -41.535 Base-Backbone interact. energy: -0.582 local terms energy: -61.150522 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -7.370 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -124.659671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.659671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.659671 (E_RNA) where: Base-Base interactions energy: -46.503 where: short stacking energy: -34.290 Base-Backbone interact. energy: 1.067 local terms energy: -79.223338 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -15.747 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: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -364.569077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.569077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.569077 (E_RNA) where: Base-Base interactions energy: -254.170 where: short stacking energy: -104.664 Base-Backbone interact. energy: -0.105 local terms energy: -110.293880 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -350.363622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.363622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.363622 (E_RNA) where: Base-Base interactions energy: -238.557 where: short stacking energy: -118.254 Base-Backbone interact. energy: -0.028 local terms energy: -111.777925 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -33.042 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: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -374.281970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.281970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.281970 (E_RNA) where: Base-Base interactions energy: -267.286 where: short stacking energy: -106.499 Base-Backbone interact. energy: -0.147 local terms energy: -106.849529 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -358.056847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.056847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.056847 (E_RNA) where: Base-Base interactions energy: -242.879 where: short stacking energy: -108.088 Base-Backbone interact. energy: -0.165 local terms energy: -115.012763 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -20.107 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: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -280.433405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.433405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.433405 (E_RNA) where: Base-Base interactions energy: -178.594 where: short stacking energy: -76.044 Base-Backbone interact. energy: -0.004 local terms energy: -101.834593 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -315.795557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.795557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.795557 (E_RNA) where: Base-Base interactions energy: -214.336 where: short stacking energy: -93.061 Base-Backbone interact. energy: -0.080 local terms energy: -101.379609 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -263.383632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.383632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.383632 (E_RNA) where: Base-Base interactions energy: -172.399 where: short stacking energy: -77.302 Base-Backbone interact. energy: -0.741 local terms energy: -90.243717 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -156.412735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.412735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.412735 (E_RNA) where: Base-Base interactions energy: -86.851 where: short stacking energy: -52.133 Base-Backbone interact. energy: 0.370 local terms energy: -69.931598 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -163.440220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.440220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.440220 (E_RNA) where: Base-Base interactions energy: -83.666 where: short stacking energy: -49.148 Base-Backbone interact. energy: -0.562 local terms energy: -79.212637 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -122.571875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.571875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.571875 (E_RNA) where: Base-Base interactions energy: -59.321 where: short stacking energy: -40.154 Base-Backbone interact. energy: -0.066 local terms energy: -63.184974 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -0.579 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: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -368.998332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.998332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.998332 (E_RNA) where: Base-Base interactions energy: -260.836 where: short stacking energy: -102.251 Base-Backbone interact. energy: -0.228 local terms energy: -107.935252 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -392.497011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.497011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.497011 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -104.348 Base-Backbone interact. energy: -0.925 local terms energy: -120.132967 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -29.072 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: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -338.435124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.435124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.435124 (E_RNA) where: Base-Base interactions energy: -225.475 where: short stacking energy: -102.333 Base-Backbone interact. energy: 0.052 local terms energy: -113.011893 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -356.449112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.449112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.449112 (E_RNA) where: Base-Base interactions energy: -234.962 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.162 local terms energy: -121.325841 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -312.351691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.351691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.351691 (E_RNA) where: Base-Base interactions energy: -215.232 where: short stacking energy: -82.149 Base-Backbone interact. energy: -0.398 local terms energy: -96.721257 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -309.656247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.656247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.656247 (E_RNA) where: Base-Base interactions energy: -216.266 where: short stacking energy: -91.661 Base-Backbone interact. energy: -0.811 local terms energy: -92.579580 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -267.572760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.572760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.572760 (E_RNA) where: Base-Base interactions energy: -172.711 where: short stacking energy: -80.112 Base-Backbone interact. energy: 0.045 local terms energy: -94.906936 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -195.572012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.572012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.572012 (E_RNA) where: Base-Base interactions energy: -108.344 where: short stacking energy: -61.038 Base-Backbone interact. energy: 1.243 local terms energy: -88.471013 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -171.022014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.022014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.022014 (E_RNA) where: Base-Base interactions energy: -96.188 where: short stacking energy: -56.079 Base-Backbone interact. energy: -0.244 local terms energy: -74.590627 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -105.176929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.176929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.176929 (E_RNA) where: Base-Base interactions energy: -31.815 where: short stacking energy: -31.815 Base-Backbone interact. energy: -0.495 local terms energy: -72.866884 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -376.305986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.305986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.305986 (E_RNA) where: Base-Base interactions energy: -256.348 where: short stacking energy: -105.344 Base-Backbone interact. energy: -0.410 local terms energy: -119.547269 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -366.114235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.114235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.114235 (E_RNA) where: Base-Base interactions energy: -256.303 where: short stacking energy: -103.234 Base-Backbone interact. energy: -0.200 local terms energy: -109.611896 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -363.531069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.531069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.531069 (E_RNA) where: Base-Base interactions energy: -246.201 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.011 local terms energy: -117.318938 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -335.538730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.538730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.538730 (E_RNA) where: Base-Base interactions energy: -223.703 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.019 local terms energy: -111.816517 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -330.228858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.228858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.228858 (E_RNA) where: Base-Base interactions energy: -223.939 where: short stacking energy: -105.011 Base-Backbone interact. energy: -0.431 local terms energy: -105.858584 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -298.403822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.403822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.403822 (E_RNA) where: Base-Base interactions energy: -206.056 where: short stacking energy: -94.793 Base-Backbone interact. energy: -0.482 local terms energy: -91.865598 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -10.085 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: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -269.251108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.251108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.251108 (E_RNA) where: Base-Base interactions energy: -170.972 where: short stacking energy: -82.197 Base-Backbone interact. energy: -0.188 local terms energy: -98.091748 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -189.316837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.316837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.316837 (E_RNA) where: Base-Base interactions energy: -98.769 where: short stacking energy: -61.957 Base-Backbone interact. energy: -0.186 local terms energy: -90.362282 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -192.966630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.966630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.966630 (E_RNA) where: Base-Base interactions energy: -115.029 where: short stacking energy: -57.573 Base-Backbone interact. energy: -0.545 local terms energy: -77.392241 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -154.496551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.496551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.496551 (E_RNA) where: Base-Base interactions energy: -88.579 where: short stacking energy: -49.977 Base-Backbone interact. energy: -0.589 local terms energy: -65.328774 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -9.766 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -387.402381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.402381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.402381 (E_RNA) where: Base-Base interactions energy: -270.506 where: short stacking energy: -103.782 Base-Backbone interact. energy: -0.155 local terms energy: -116.741422 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -367.032441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.032441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.032441 (E_RNA) where: Base-Base interactions energy: -258.127 where: short stacking energy: -103.781 Base-Backbone interact. energy: -0.248 local terms energy: -108.657645 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -367.265187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.265187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.265187 (E_RNA) where: Base-Base interactions energy: -246.733 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.104 local terms energy: -120.428456 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -32.206 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -337.938496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.938496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.938496 (E_RNA) where: Base-Base interactions energy: -226.383 where: short stacking energy: -101.037 Base-Backbone interact. energy: -0.149 local terms energy: -111.407398 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -26.810 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: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -320.840403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.840403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.840403 (E_RNA) where: Base-Base interactions energy: -213.509 where: short stacking energy: -91.948 Base-Backbone interact. energy: -1.059 local terms energy: -106.272145 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -14.984 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: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -330.575337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.575337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.575337 (E_RNA) where: Base-Base interactions energy: -224.000 where: short stacking energy: -95.615 Base-Backbone interact. energy: -0.927 local terms energy: -105.648469 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -268.470177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.470177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.470177 (E_RNA) where: Base-Base interactions energy: -179.789 where: short stacking energy: -87.792 Base-Backbone interact. energy: -0.103 local terms energy: -88.578517 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -187.239718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.239718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.239718 (E_RNA) where: Base-Base interactions energy: -118.193 where: short stacking energy: -44.151 Base-Backbone interact. energy: -0.304 local terms energy: -68.742184 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -196.932158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.932158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.932158 (E_RNA) where: Base-Base interactions energy: -105.838 where: short stacking energy: -67.797 Base-Backbone interact. energy: -0.251 local terms energy: -90.843307 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -13.993 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: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -152.773740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.773740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.773740 (E_RNA) where: Base-Base interactions energy: -83.601 where: short stacking energy: -59.963 Base-Backbone interact. energy: 1.902 local terms energy: -71.075223 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: 0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -390.942128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.942128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.942128 (E_RNA) where: Base-Base interactions energy: -272.460 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.207 local terms energy: -118.275417 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -362.323814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.323814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.323814 (E_RNA) where: Base-Base interactions energy: -251.184 where: short stacking energy: -96.396 Base-Backbone interact. energy: 0.192 local terms energy: -111.331533 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -364.120838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.120838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.120838 (E_RNA) where: Base-Base interactions energy: -247.628 where: short stacking energy: -113.587 Base-Backbone interact. energy: -0.045 local terms energy: -116.447684 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -30.307 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: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -331.453380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.453380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.453380 (E_RNA) where: Base-Base interactions energy: -227.631 where: short stacking energy: -101.176 Base-Backbone interact. energy: -0.306 local terms energy: -103.516227 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -320.213016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.213016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.213016 (E_RNA) where: Base-Base interactions energy: -228.283 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.869 local terms energy: -91.061107 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -21.526 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: 188 Temperature: 1.150000 Total energy: -295.888136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.888136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.888136 (E_RNA) where: Base-Base interactions energy: -198.754 where: short stacking energy: -93.046 Base-Backbone interact. energy: -0.290 local terms energy: -96.843539 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -26.537 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: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -284.695405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.695405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.695405 (E_RNA) where: Base-Base interactions energy: -187.571 where: short stacking energy: -99.009 Base-Backbone interact. energy: 0.413 local terms energy: -97.537342 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -196.216535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.216535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.216535 (E_RNA) where: Base-Base interactions energy: -107.528 where: short stacking energy: -56.401 Base-Backbone interact. energy: -0.086 local terms energy: -88.602880 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -10.912 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: 188 Temperature: 1.300000 Total energy: -155.954044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.954044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.954044 (E_RNA) where: Base-Base interactions energy: -74.894 where: short stacking energy: -41.165 Base-Backbone interact. energy: -0.241 local terms energy: -80.819285 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -165.366499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.366499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.366499 (E_RNA) where: Base-Base interactions energy: -86.337 where: short stacking energy: -44.372 Base-Backbone interact. energy: -0.659 local terms energy: -78.370334 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -391.203438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.203438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.203438 (E_RNA) where: Base-Base interactions energy: -270.285 where: short stacking energy: -113.321 Base-Backbone interact. energy: -0.510 local terms energy: -120.407744 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -31.325 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: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -359.117473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.117473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.117473 (E_RNA) where: Base-Base interactions energy: -246.642 where: short stacking energy: -107.963 Base-Backbone interact. energy: -0.415 local terms energy: -112.060922 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -27.124 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: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -361.008889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.008889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.008889 (E_RNA) where: Base-Base interactions energy: -248.496 where: short stacking energy: -99.565 Base-Backbone interact. energy: -0.208 local terms energy: -112.304619 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -27.213 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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -344.237925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.237925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.237925 (E_RNA) where: Base-Base interactions energy: -233.116 where: short stacking energy: -105.189 Base-Backbone interact. energy: -0.011 local terms energy: -111.111233 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -14.140 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: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -335.114068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.114068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.114068 (E_RNA) where: Base-Base interactions energy: -224.862 where: short stacking energy: -97.173 Base-Backbone interact. energy: -0.234 local terms energy: -110.018446 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -286.982732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.982732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.982732 (E_RNA) where: Base-Base interactions energy: -184.968 where: short stacking energy: -81.507 Base-Backbone interact. energy: -0.714 local terms energy: -101.300916 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -22.667 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -276.011227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.011227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.011227 (E_RNA) where: Base-Base interactions energy: -179.426 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.341 local terms energy: -96.243857 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -17.017 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: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -205.188759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.188759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.188759 (E_RNA) where: Base-Base interactions energy: -124.966 where: short stacking energy: -69.162 Base-Backbone interact. energy: -0.295 local terms energy: -79.928159 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -111.267026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.267026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.267026 (E_RNA) where: Base-Base interactions energy: -45.364 where: short stacking energy: -35.442 Base-Backbone interact. energy: -0.285 local terms energy: -65.617085 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -2.515 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -169.277912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.277912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.277912 (E_RNA) where: Base-Base interactions energy: -98.152 where: short stacking energy: -53.055 Base-Backbone interact. energy: -0.126 local terms energy: -70.999762 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -7.773 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -11.924 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: 190 Temperature: 0.900000 Total energy: -376.807999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.807999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.807999 (E_RNA) where: Base-Base interactions energy: -250.024 where: short stacking energy: -117.708 Base-Backbone interact. energy: -0.229 local terms energy: -126.554988 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -30.671 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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -387.038388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.038388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.038388 (E_RNA) where: Base-Base interactions energy: -276.484 where: short stacking energy: -114.785 Base-Backbone interact. energy: -0.196 local terms energy: -110.358603 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -338.908629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.908629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.908629 (E_RNA) where: Base-Base interactions energy: -228.025 where: short stacking energy: -105.032 Base-Backbone interact. energy: -0.943 local terms energy: -109.940418 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -18.726 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -347.035740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.035740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.035740 (E_RNA) where: Base-Base interactions energy: -250.271 where: short stacking energy: -97.054 Base-Backbone interact. energy: -0.143 local terms energy: -96.621651 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -13.239 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: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -322.837779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.837779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.837779 (E_RNA) where: Base-Base interactions energy: -218.245 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.054 local terms energy: -104.539517 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -24.987 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: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -286.212099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.212099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.212099 (E_RNA) where: Base-Base interactions energy: -186.770 where: short stacking energy: -71.962 Base-Backbone interact. energy: -0.407 local terms energy: -99.035758 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -199.739780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.739780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.739780 (E_RNA) where: Base-Base interactions energy: -111.116 where: short stacking energy: -52.143 Base-Backbone interact. energy: -0.128 local terms energy: -88.495775 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -9.298 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -260.635104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.635104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.635104 (E_RNA) where: Base-Base interactions energy: -170.541 where: short stacking energy: -84.180 Base-Backbone interact. energy: -0.139 local terms energy: -89.954795 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -24.438 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -215.553257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.553257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.553257 (E_RNA) where: Base-Base interactions energy: -128.033 where: short stacking energy: -65.148 Base-Backbone interact. energy: -0.608 local terms energy: -86.912451 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -14.081 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: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -129.326348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.326348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.326348 (E_RNA) where: Base-Base interactions energy: -64.843 where: short stacking energy: -42.211 Base-Backbone interact. energy: -0.291 local terms energy: -64.192234 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -0.822 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -374.294993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.294993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.294993 (E_RNA) where: Base-Base interactions energy: -254.970 where: short stacking energy: -116.174 Base-Backbone interact. energy: -0.338 local terms energy: -118.986397 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -350.428927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.428927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.428927 (E_RNA) where: Base-Base interactions energy: -238.201 where: short stacking energy: -107.102 Base-Backbone interact. energy: -0.125 local terms energy: -112.102902 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -367.402323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.402323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.402323 (E_RNA) where: Base-Base interactions energy: -248.750 where: short stacking energy: -94.128 Base-Backbone interact. energy: -0.142 local terms energy: -118.510359 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -28.229 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: 191 Temperature: 1.050000 Total energy: -343.144303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.144303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.144303 (E_RNA) where: Base-Base interactions energy: -240.441 where: short stacking energy: -93.568 Base-Backbone interact. energy: -0.210 local terms energy: -102.493844 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -325.889135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.889135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.889135 (E_RNA) where: Base-Base interactions energy: -222.177 where: short stacking energy: -86.301 Base-Backbone interact. energy: -0.255 local terms energy: -103.456717 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -291.519500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.519500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.519500 (E_RNA) where: Base-Base interactions energy: -188.059 where: short stacking energy: -79.167 Base-Backbone interact. energy: -0.772 local terms energy: -102.688535 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -20.742 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -207.094078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.094078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.094078 (E_RNA) where: Base-Base interactions energy: -121.529 where: short stacking energy: -61.028 Base-Backbone interact. energy: -0.526 local terms energy: -85.038988 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -10.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -208.507848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.507848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.507848 (E_RNA) where: Base-Base interactions energy: -139.759 where: short stacking energy: -58.617 Base-Backbone interact. energy: 0.295 local terms energy: -69.043746 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -240.761708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.761708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.761708 (E_RNA) where: Base-Base interactions energy: -150.706 where: short stacking energy: -68.071 Base-Backbone interact. energy: 0.148 local terms energy: -90.203227 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -113.651457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.651457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.651457 (E_RNA) where: Base-Base interactions energy: -44.372 where: short stacking energy: -38.541 Base-Backbone interact. energy: -0.179 local terms energy: -69.099955 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: 0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -355.062580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.062580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.062580 (E_RNA) where: Base-Base interactions energy: -237.244 where: short stacking energy: -111.064 Base-Backbone interact. energy: -0.026 local terms energy: -117.792354 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -367.147683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.147683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.147683 (E_RNA) where: Base-Base interactions energy: -250.083 where: short stacking energy: -116.815 Base-Backbone interact. energy: -0.109 local terms energy: -116.955682 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -367.260180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.260180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.260180 (E_RNA) where: Base-Base interactions energy: -255.225 where: short stacking energy: -109.578 Base-Backbone interact. energy: -0.527 local terms energy: -111.507307 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -356.394073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.394073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.394073 (E_RNA) where: Base-Base interactions energy: -243.047 where: short stacking energy: -99.974 Base-Backbone interact. energy: -0.097 local terms energy: -113.249949 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -26.428 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -287.912319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.912319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.912319 (E_RNA) where: Base-Base interactions energy: -191.570 where: short stacking energy: -82.262 Base-Backbone interact. energy: -0.616 local terms energy: -95.725651 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -322.222421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.222421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.222421 (E_RNA) where: Base-Base interactions energy: -215.377 where: short stacking energy: -85.008 Base-Backbone interact. energy: -0.112 local terms energy: -106.733296 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -221.785192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.785192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.785192 (E_RNA) where: Base-Base interactions energy: -136.933 where: short stacking energy: -69.711 Base-Backbone interact. energy: -0.660 local terms energy: -84.191623 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -9.749 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -202.484782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.484782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.484782 (E_RNA) where: Base-Base interactions energy: -117.982 where: short stacking energy: -61.072 Base-Backbone interact. energy: 0.066 local terms energy: -84.568655 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -244.461116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.461116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.461116 (E_RNA) where: Base-Base interactions energy: -152.995 where: short stacking energy: -77.688 Base-Backbone interact. energy: -0.687 local terms energy: -90.779169 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -17.947 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: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -120.370666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.370666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.370666 (E_RNA) where: Base-Base interactions energy: -51.262 where: short stacking energy: -50.818 Base-Backbone interact. energy: -0.275 local terms energy: -68.833174 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -10.754 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -350.061408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.061408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.061408 (E_RNA) where: Base-Base interactions energy: -243.807 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.052 local terms energy: -106.201605 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -366.534935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.534935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.534935 (E_RNA) where: Base-Base interactions energy: -242.438 where: short stacking energy: -118.213 Base-Backbone interact. energy: -0.376 local terms energy: -123.720727 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -29.801 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -365.998228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.998228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.998228 (E_RNA) where: Base-Base interactions energy: -256.994 where: short stacking energy: -103.962 Base-Backbone interact. energy: -0.206 local terms energy: -108.797597 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -359.111755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.111755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.111755 (E_RNA) where: Base-Base interactions energy: -247.943 where: short stacking energy: -97.312 Base-Backbone interact. energy: -0.542 local terms energy: -110.626652 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -314.839578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.839578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.839578 (E_RNA) where: Base-Base interactions energy: -213.239 where: short stacking energy: -100.402 Base-Backbone interact. energy: 0.764 local terms energy: -102.364027 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -328.997072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.997072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.997072 (E_RNA) where: Base-Base interactions energy: -224.510 where: short stacking energy: -110.507 Base-Backbone interact. energy: 1.364 local terms energy: -105.851127 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -261.180827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.180827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.180827 (E_RNA) where: Base-Base interactions energy: -170.204 where: short stacking energy: -77.541 Base-Backbone interact. energy: -1.738 local terms energy: -89.238779 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -197.056143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.056143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.056143 (E_RNA) where: Base-Base interactions energy: -113.107 where: short stacking energy: -57.240 Base-Backbone interact. energy: -1.072 local terms energy: -82.877379 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -214.803619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.803619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.803619 (E_RNA) where: Base-Base interactions energy: -126.571 where: short stacking energy: -54.146 Base-Backbone interact. energy: -0.010 local terms energy: -88.222102 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -112.029161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.029161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.029161 (E_RNA) where: Base-Base interactions energy: -42.810 where: short stacking energy: -42.810 Base-Backbone interact. energy: -0.300 local terms energy: -68.918922 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -366.363397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.363397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.363397 (E_RNA) where: Base-Base interactions energy: -247.211 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.337 local terms energy: -118.815521 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -345.433847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.433847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.433847 (E_RNA) where: Base-Base interactions energy: -230.627 where: short stacking energy: -112.646 Base-Backbone interact. energy: 0.137 local terms energy: -114.943718 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -370.175471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.175471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.175471 (E_RNA) where: Base-Base interactions energy: -257.188 where: short stacking energy: -111.107 Base-Backbone interact. energy: -0.139 local terms energy: -112.848286 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -355.404730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.404730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.404730 (E_RNA) where: Base-Base interactions energy: -247.735 where: short stacking energy: -96.911 Base-Backbone interact. energy: -0.085 local terms energy: -107.584528 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -15.501 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -325.049069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.049069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.049069 (E_RNA) where: Base-Base interactions energy: -221.382 where: short stacking energy: -104.007 Base-Backbone interact. energy: -0.208 local terms energy: -103.458832 where: bonds (distance) C4'-P energy: -8.958 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -274.678893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.678893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.678893 (E_RNA) where: Base-Base interactions energy: -177.295 where: short stacking energy: -68.366 Base-Backbone interact. energy: 0.134 local terms energy: -97.517508 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -18.898 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: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -258.564848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.564848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.564848 (E_RNA) where: Base-Base interactions energy: -175.987 where: short stacking energy: -66.951 Base-Backbone interact. energy: 1.311 local terms energy: -83.888988 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -198.855610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.855610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.855610 (E_RNA) where: Base-Base interactions energy: -107.435 where: short stacking energy: -60.975 Base-Backbone interact. energy: -0.070 local terms energy: -91.350959 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -11.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -124.428692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.428692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.428692 (E_RNA) where: Base-Base interactions energy: -55.719 where: short stacking energy: -48.372 Base-Backbone interact. energy: -0.198 local terms energy: -68.512215 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -200.895617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.895617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.895617 (E_RNA) where: Base-Base interactions energy: -116.457 where: short stacking energy: -61.470 Base-Backbone interact. energy: -0.116 local terms energy: -84.322774 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -371.969814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.969814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.969814 (E_RNA) where: Base-Base interactions energy: -243.411 where: short stacking energy: -114.881 Base-Backbone interact. energy: -0.139 local terms energy: -128.419167 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -391.307533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.307533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.307533 (E_RNA) where: Base-Base interactions energy: -278.502 where: short stacking energy: -110.964 Base-Backbone interact. energy: -0.331 local terms energy: -112.473765 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -8.007 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -342.934373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.934373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.934373 (E_RNA) where: Base-Base interactions energy: -234.825 where: short stacking energy: -105.929 Base-Backbone interact. energy: -0.102 local terms energy: -108.007662 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -15.899 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: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -361.123346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.123346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.123346 (E_RNA) where: Base-Base interactions energy: -255.049 where: short stacking energy: -106.132 Base-Backbone interact. energy: -0.164 local terms energy: -105.910085 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -329.263046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.263046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.263046 (E_RNA) where: Base-Base interactions energy: -219.804 where: short stacking energy: -89.584 Base-Backbone interact. energy: 2.440 local terms energy: -111.899247 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -288.218310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.218310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.218310 (E_RNA) where: Base-Base interactions energy: -188.317 where: short stacking energy: -83.664 Base-Backbone interact. energy: 0.343 local terms energy: -100.244017 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -14.959 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: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -259.795171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.795171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.795171 (E_RNA) where: Base-Base interactions energy: -173.248 where: short stacking energy: -72.868 Base-Backbone interact. energy: 0.717 local terms energy: -87.263585 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -207.633658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.633658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.633658 (E_RNA) where: Base-Base interactions energy: -123.344 where: short stacking energy: -71.673 Base-Backbone interact. energy: -0.164 local terms energy: -84.125047 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -19.764 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -136.379537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.379537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.379537 (E_RNA) where: Base-Base interactions energy: -60.677 where: short stacking energy: -44.729 Base-Backbone interact. energy: -0.382 local terms energy: -75.319931 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -186.825254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.825254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.825254 (E_RNA) where: Base-Base interactions energy: -105.386 where: short stacking energy: -54.013 Base-Backbone interact. energy: -0.261 local terms energy: -81.178588 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -11.521 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: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -391.749510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.749510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.749510 (E_RNA) where: Base-Base interactions energy: -273.973 where: short stacking energy: -107.563 Base-Backbone interact. energy: -0.733 local terms energy: -117.043745 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -365.418609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.418609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.418609 (E_RNA) where: Base-Base interactions energy: -239.428 where: short stacking energy: -111.700 Base-Backbone interact. energy: -2.934 local terms energy: -123.056718 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -33.147 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -368.169347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.169347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.169347 (E_RNA) where: Base-Base interactions energy: -252.245 where: short stacking energy: -98.376 Base-Backbone interact. energy: 0.012 local terms energy: -115.936143 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -332.419112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.419112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.419112 (E_RNA) where: Base-Base interactions energy: -224.716 where: short stacking energy: -102.358 Base-Backbone interact. energy: 0.344 local terms energy: -108.046900 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -343.294354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.294354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.294354 (E_RNA) where: Base-Base interactions energy: -225.250 where: short stacking energy: -94.085 Base-Backbone interact. energy: -0.641 local terms energy: -117.403775 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -18.067 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: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -285.931391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.931391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.931391 (E_RNA) where: Base-Base interactions energy: -201.425 where: short stacking energy: -75.229 Base-Backbone interact. energy: -1.173 local terms energy: -83.333406 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -277.079805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.079805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.079805 (E_RNA) where: Base-Base interactions energy: -187.920 where: short stacking energy: -63.468 Base-Backbone interact. energy: -0.567 local terms energy: -88.592081 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -15.580 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: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -192.279920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.279920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.279920 (E_RNA) where: Base-Base interactions energy: -115.914 where: short stacking energy: -53.297 Base-Backbone interact. energy: 0.411 local terms energy: -76.776818 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -151.924815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.924815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.924815 (E_RNA) where: Base-Base interactions energy: -92.959 where: short stacking energy: -57.218 Base-Backbone interact. energy: -0.575 local terms energy: -58.391227 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -107.525894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.525894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.525894 (E_RNA) where: Base-Base interactions energy: -40.477 where: short stacking energy: -31.252 Base-Backbone interact. energy: -0.212 local terms energy: -66.836615 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: 2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -390.569026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.569026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.569026 (E_RNA) where: Base-Base interactions energy: -264.216 where: short stacking energy: -101.264 Base-Backbone interact. energy: -0.439 local terms energy: -125.914264 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -365.710649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.710649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.710649 (E_RNA) where: Base-Base interactions energy: -247.301 where: short stacking energy: -110.211 Base-Backbone interact. energy: -0.103 local terms energy: -118.306589 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -363.246357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.246357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.246357 (E_RNA) where: Base-Base interactions energy: -251.254 where: short stacking energy: -99.066 Base-Backbone interact. energy: -0.327 local terms energy: -111.665515 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -345.940737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.940737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.940737 (E_RNA) where: Base-Base interactions energy: -225.901 where: short stacking energy: -105.405 Base-Backbone interact. energy: -0.837 local terms energy: -119.202991 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -28.523 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: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -332.477392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.477392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.477392 (E_RNA) where: Base-Base interactions energy: -219.674 where: short stacking energy: -97.785 Base-Backbone interact. energy: -0.151 local terms energy: -112.652196 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -310.051860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.051860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.051860 (E_RNA) where: Base-Base interactions energy: -203.900 where: short stacking energy: -91.528 Base-Backbone interact. energy: -0.315 local terms energy: -105.837004 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -254.692502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.692502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.692502 (E_RNA) where: Base-Base interactions energy: -172.938 where: short stacking energy: -70.092 Base-Backbone interact. energy: -0.064 local terms energy: -81.691226 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -194.566822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.566822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.566822 (E_RNA) where: Base-Base interactions energy: -107.342 where: short stacking energy: -61.729 Base-Backbone interact. energy: 1.266 local terms energy: -88.490179 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -126.977202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.977202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.977202 (E_RNA) where: Base-Base interactions energy: -70.053 where: short stacking energy: -33.238 Base-Backbone interact. energy: -0.523 local terms energy: -56.401489 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -6.612 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -113.018206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.018206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.018206 (E_RNA) where: Base-Base interactions energy: -51.864 where: short stacking energy: -35.800 Base-Backbone interact. energy: 0.759 local terms energy: -61.913422 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: 5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -379.867954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.867954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.867954 (E_RNA) where: Base-Base interactions energy: -258.185 where: short stacking energy: -102.839 Base-Backbone interact. energy: -0.533 local terms energy: -121.149398 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -359.288988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.288988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.288988 (E_RNA) where: Base-Base interactions energy: -246.905 where: short stacking energy: -114.560 Base-Backbone interact. energy: 1.012 local terms energy: -113.395913 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -33.952 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: 198 Temperature: 1.000000 Total energy: -353.185886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.185886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.185886 (E_RNA) where: Base-Base interactions energy: -236.993 where: short stacking energy: -94.284 Base-Backbone interact. energy: -0.375 local terms energy: -115.817467 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -27.695 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -335.738311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.738311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.738311 (E_RNA) where: Base-Base interactions energy: -222.788 where: short stacking energy: -101.064 Base-Backbone interact. energy: -0.123 local terms energy: -112.826952 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -15.763 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: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -325.845688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.845688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.845688 (E_RNA) where: Base-Base interactions energy: -216.413 where: short stacking energy: -102.623 Base-Backbone interact. energy: -1.319 local terms energy: -108.113652 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -309.238627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.238627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.238627 (E_RNA) where: Base-Base interactions energy: -214.594 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.450 local terms energy: -94.194315 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -267.089979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.089979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.089979 (E_RNA) where: Base-Base interactions energy: -160.921 where: short stacking energy: -71.514 Base-Backbone interact. energy: -0.302 local terms energy: -105.867812 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -201.931893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.931893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.931893 (E_RNA) where: Base-Base interactions energy: -109.499 where: short stacking energy: -56.831 Base-Backbone interact. energy: -0.842 local terms energy: -91.591555 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -6.092 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: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -116.237970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.237970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.237970 (E_RNA) where: Base-Base interactions energy: -46.619 where: short stacking energy: -38.163 Base-Backbone interact. energy: -0.435 local terms energy: -69.184420 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -107.736582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.736582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.736582 (E_RNA) where: Base-Base interactions energy: -49.557 where: short stacking energy: -45.700 Base-Backbone interact. energy: -0.294 local terms energy: -57.886560 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -11.985 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: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -386.164998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.164998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.164998 (E_RNA) where: Base-Base interactions energy: -266.844 where: short stacking energy: -108.415 Base-Backbone interact. energy: -0.767 local terms energy: -118.554694 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -367.213963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.213963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.213963 (E_RNA) where: Base-Base interactions energy: -264.147 where: short stacking energy: -103.172 Base-Backbone interact. energy: -0.116 local terms energy: -102.951244 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -354.354285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.354285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.354285 (E_RNA) where: Base-Base interactions energy: -239.007 where: short stacking energy: -111.112 Base-Backbone interact. energy: 0.027 local terms energy: -115.374952 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -336.067473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.067473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.067473 (E_RNA) where: Base-Base interactions energy: -224.208 where: short stacking energy: -100.955 Base-Backbone interact. energy: -0.142 local terms energy: -111.717796 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -324.092823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.092823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.092823 (E_RNA) where: Base-Base interactions energy: -227.099 where: short stacking energy: -102.488 Base-Backbone interact. energy: -0.405 local terms energy: -96.588511 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -13.947 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: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -303.369411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.369411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.369411 (E_RNA) where: Base-Base interactions energy: -215.664 where: short stacking energy: -84.432 Base-Backbone interact. energy: -0.423 local terms energy: -87.282387 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -22.071 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: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -264.468069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.468069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.468069 (E_RNA) where: Base-Base interactions energy: -170.164 where: short stacking energy: -74.450 Base-Backbone interact. energy: -0.148 local terms energy: -94.155622 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -21.802 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: 199 Temperature: 1.250000 Total energy: -129.939465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.939465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.939465 (E_RNA) where: Base-Base interactions energy: -50.333 where: short stacking energy: -40.153 Base-Backbone interact. energy: -0.337 local terms energy: -79.269816 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -196.865673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.865673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.865673 (E_RNA) where: Base-Base interactions energy: -116.337 where: short stacking energy: -49.584 Base-Backbone interact. energy: -1.228 local terms energy: -79.300524 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -126.805443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.805443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.805443 (E_RNA) where: Base-Base interactions energy: -58.352 where: short stacking energy: -48.567 Base-Backbone interact. energy: -0.271 local terms energy: -68.182511 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -5.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -370.568190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.568190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.568190 (E_RNA) where: Base-Base interactions energy: -260.373 where: short stacking energy: -103.729 Base-Backbone interact. energy: -0.072 local terms energy: -110.123170 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -378.190305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.190305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.190305 (E_RNA) where: Base-Base interactions energy: -263.217 where: short stacking energy: -108.697 Base-Backbone interact. energy: -0.486 local terms energy: -114.487122 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -353.604703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.604703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.604703 (E_RNA) where: Base-Base interactions energy: -236.797 where: short stacking energy: -113.274 Base-Backbone interact. energy: -0.624 local terms energy: -116.184189 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -349.536327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.536327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.536327 (E_RNA) where: Base-Base interactions energy: -234.725 where: short stacking energy: -118.945 Base-Backbone interact. energy: 0.227 local terms energy: -115.038958 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -323.710537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.710537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.710537 (E_RNA) where: Base-Base interactions energy: -219.948 where: short stacking energy: -77.593 Base-Backbone interact. energy: 0.219 local terms energy: -103.981749 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -307.874398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.874398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.874398 (E_RNA) where: Base-Base interactions energy: -216.235 where: short stacking energy: -92.261 Base-Backbone interact. energy: -0.461 local terms energy: -91.178284 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -18.946 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: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -286.293767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.293767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.293767 (E_RNA) where: Base-Base interactions energy: -192.212 where: short stacking energy: -90.660 Base-Backbone interact. energy: -0.465 local terms energy: -93.616714 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -22.465 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: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -134.654798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.654798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.654798 (E_RNA) where: Base-Base interactions energy: -55.528 where: short stacking energy: -55.179 Base-Backbone interact. energy: 0.105 local terms energy: -79.231984 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -7.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -159.086517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.086517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.086517 (E_RNA) where: Base-Base interactions energy: -88.292 where: short stacking energy: -57.332 Base-Backbone interact. energy: 2.172 local terms energy: -72.965949 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -8.617 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: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -118.491761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.491761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.491761 (E_RNA) where: Base-Base interactions energy: -46.136 where: short stacking energy: -41.617 Base-Backbone interact. energy: -0.333 local terms energy: -72.022454 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -375.704197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.704197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.704197 (E_RNA) where: Base-Base interactions energy: -263.805 where: short stacking energy: -111.571 Base-Backbone interact. energy: -0.230 local terms energy: -111.669039 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -369.522185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.522185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.522185 (E_RNA) where: Base-Base interactions energy: -251.549 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.196 local terms energy: -117.777276 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -16.236 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: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -362.869909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.869909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.869909 (E_RNA) where: Base-Base interactions energy: -247.184 where: short stacking energy: -110.836 Base-Backbone interact. energy: -0.308 local terms energy: -115.378240 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -317.822863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.822863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.822863 (E_RNA) where: Base-Base interactions energy: -227.891 where: short stacking energy: -85.188 Base-Backbone interact. energy: -0.608 local terms energy: -89.323857 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -16.090 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -331.505995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.505995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.505995 (E_RNA) where: Base-Base interactions energy: -235.706 where: short stacking energy: -108.146 Base-Backbone interact. energy: 0.381 local terms energy: -96.180309 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -29.185 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: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -275.412917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.412917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.412917 (E_RNA) where: Base-Base interactions energy: -171.993 where: short stacking energy: -86.188 Base-Backbone interact. energy: -0.092 local terms energy: -103.327500 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -314.265965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.265965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.265965 (E_RNA) where: Base-Base interactions energy: -212.239 where: short stacking energy: -93.174 Base-Backbone interact. energy: -0.075 local terms energy: -101.951777 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -21.943 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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -134.285436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.285436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.285436 (E_RNA) where: Base-Base interactions energy: -55.721 where: short stacking energy: -54.449 Base-Backbone interact. energy: -0.127 local terms energy: -78.437340 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -113.648294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.648294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.648294 (E_RNA) where: Base-Base interactions energy: -53.134 where: short stacking energy: -45.421 Base-Backbone interact. energy: 0.473 local terms energy: -60.987364 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -119.983482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.983482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.983482 (E_RNA) where: Base-Base interactions energy: -42.162 where: short stacking energy: -31.929 Base-Backbone interact. energy: -0.368 local terms energy: -77.453708 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -367.464008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.464008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.464008 (E_RNA) where: Base-Base interactions energy: -257.324 where: short stacking energy: -95.965 Base-Backbone interact. energy: -0.187 local terms energy: -109.953260 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -358.164627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.164627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.164627 (E_RNA) where: Base-Base interactions energy: -245.425 where: short stacking energy: -102.503 Base-Backbone interact. energy: 0.993 local terms energy: -113.733120 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -364.466623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.466623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.466623 (E_RNA) where: Base-Base interactions energy: -245.755 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.946 local terms energy: -117.766126 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -317.635340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.635340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.635340 (E_RNA) where: Base-Base interactions energy: -221.521 where: short stacking energy: -80.331 Base-Backbone interact. energy: 1.640 local terms energy: -97.754256 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -19.673 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: 202 Temperature: 1.100000 Total energy: -334.291646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.291646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.291646 (E_RNA) where: Base-Base interactions energy: -231.985 where: short stacking energy: -107.381 Base-Backbone interact. energy: 0.094 local terms energy: -102.400860 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -12.278 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: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -251.905525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.905525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.905525 (E_RNA) where: Base-Base interactions energy: -162.197 where: short stacking energy: -81.677 Base-Backbone interact. energy: -0.157 local terms energy: -89.551675 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -16.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -315.552301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.552301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.552301 (E_RNA) where: Base-Base interactions energy: -213.516 where: short stacking energy: -85.973 Base-Backbone interact. energy: -0.087 local terms energy: -101.949087 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -128.454258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.454258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.454258 (E_RNA) where: Base-Base interactions energy: -54.216 where: short stacking energy: -54.416 Base-Backbone interact. energy: -0.032 local terms energy: -74.206939 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -125.434922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.434922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.434922 (E_RNA) where: Base-Base interactions energy: -48.434 where: short stacking energy: -37.574 Base-Backbone interact. energy: -0.261 local terms energy: -76.739549 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -114.627386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.627386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.627386 (E_RNA) where: Base-Base interactions energy: -47.208 where: short stacking energy: -29.412 Base-Backbone interact. energy: -0.479 local terms energy: -66.940026 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -10.689 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: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -378.783583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.783583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.783583 (E_RNA) where: Base-Base interactions energy: -261.477 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.511 local terms energy: -116.796532 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -19.609 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -369.574549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.574549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.574549 (E_RNA) where: Base-Base interactions energy: -257.518 where: short stacking energy: -102.410 Base-Backbone interact. energy: -0.185 local terms energy: -111.871948 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -18.550 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -364.797644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.797644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.797644 (E_RNA) where: Base-Base interactions energy: -248.668 where: short stacking energy: -118.298 Base-Backbone interact. energy: -0.220 local terms energy: -115.910193 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -33.891 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: 203 Temperature: 1.050000 Total energy: -346.850404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.850404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.850404 (E_RNA) where: Base-Base interactions energy: -229.796 where: short stacking energy: -103.861 Base-Backbone interact. energy: -0.003 local terms energy: -117.052210 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -302.379130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.379130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.379130 (E_RNA) where: Base-Base interactions energy: -198.862 where: short stacking energy: -83.298 Base-Backbone interact. energy: -0.842 local terms energy: -102.675062 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -325.257666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.257666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.257666 (E_RNA) where: Base-Base interactions energy: -210.432 where: short stacking energy: -89.276 Base-Backbone interact. energy: -1.692 local terms energy: -113.133529 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -15.063 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: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -255.964165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.964165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.964165 (E_RNA) where: Base-Base interactions energy: -167.174 where: short stacking energy: -82.817 Base-Backbone interact. energy: -0.154 local terms energy: -88.636134 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -17.945 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: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -154.153508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.153508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.153508 (E_RNA) where: Base-Base interactions energy: -75.066 where: short stacking energy: -47.057 Base-Backbone interact. energy: -0.526 local terms energy: -78.561775 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -130.702597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.702597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.702597 (E_RNA) where: Base-Base interactions energy: -55.296 where: short stacking energy: -46.718 Base-Backbone interact. energy: -0.110 local terms energy: -75.296024 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -120.192701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.192701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.192701 (E_RNA) where: Base-Base interactions energy: -36.640 where: short stacking energy: -34.674 Base-Backbone interact. energy: -0.506 local terms energy: -83.046895 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -3.603 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: 204 Temperature: 0.900000 Total energy: -385.139107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.139107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.139107 (E_RNA) where: Base-Base interactions energy: -267.575 where: short stacking energy: -105.622 Base-Backbone interact. energy: 0.092 local terms energy: -117.655669 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -369.362561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.362561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.362561 (E_RNA) where: Base-Base interactions energy: -253.541 where: short stacking energy: -104.676 Base-Backbone interact. energy: 0.231 local terms energy: -116.052307 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -358.965538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.965538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.965538 (E_RNA) where: Base-Base interactions energy: -241.419 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.936 local terms energy: -116.610560 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -18.847 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: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -344.798775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.798775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.798775 (E_RNA) where: Base-Base interactions energy: -234.457 where: short stacking energy: -107.729 Base-Backbone interact. energy: -0.714 local terms energy: -109.627343 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -330.448982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.448982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.448982 (E_RNA) where: Base-Base interactions energy: -231.655 where: short stacking energy: -96.898 Base-Backbone interact. energy: 0.126 local terms energy: -98.919892 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -301.930628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.930628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.930628 (E_RNA) where: Base-Base interactions energy: -200.355 where: short stacking energy: -64.746 Base-Backbone interact. energy: -0.633 local terms energy: -100.941911 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -286.158703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.158703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.158703 (E_RNA) where: Base-Base interactions energy: -180.048 where: short stacking energy: -96.366 Base-Backbone interact. energy: 0.108 local terms energy: -106.218448 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -15.117 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -163.343280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.343280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.343280 (E_RNA) where: Base-Base interactions energy: -94.404 where: short stacking energy: -46.287 Base-Backbone interact. energy: -0.337 local terms energy: -68.602218 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -7.955 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: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -122.676225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.676225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.676225 (E_RNA) where: Base-Base interactions energy: -42.569 where: short stacking energy: -36.951 Base-Backbone interact. energy: -0.120 local terms energy: -79.987467 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -19.707 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -113.326534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.326534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.326534 (E_RNA) where: Base-Base interactions energy: -45.007 where: short stacking energy: -43.542 Base-Backbone interact. energy: -0.243 local terms energy: -68.076129 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -0.223 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: 205 Temperature: 0.900000 Total energy: -366.898531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.898531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.898531 (E_RNA) where: Base-Base interactions energy: -255.609 where: short stacking energy: -107.374 Base-Backbone interact. energy: -0.888 local terms energy: -110.401694 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -30.287 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: 205 Temperature: 0.950000 Total energy: -364.360537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.360537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.360537 (E_RNA) where: Base-Base interactions energy: -245.329 where: short stacking energy: -116.444 Base-Backbone interact. energy: 0.028 local terms energy: -119.059344 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -363.553139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.553139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.553139 (E_RNA) where: Base-Base interactions energy: -258.674 where: short stacking energy: -100.620 Base-Backbone interact. energy: -0.886 local terms energy: -103.993125 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -27.110 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: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -347.522474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.522474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.522474 (E_RNA) where: Base-Base interactions energy: -237.291 where: short stacking energy: -111.061 Base-Backbone interact. energy: -2.801 local terms energy: -107.430745 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -30.265 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: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -333.669950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.669950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.669950 (E_RNA) where: Base-Base interactions energy: -226.445 where: short stacking energy: -101.520 Base-Backbone interact. energy: -0.069 local terms energy: -107.155575 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -297.853178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.853178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.853178 (E_RNA) where: Base-Base interactions energy: -207.239 where: short stacking energy: -75.828 Base-Backbone interact. energy: -0.267 local terms energy: -90.346255 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -10.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -280.671028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.671028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.671028 (E_RNA) where: Base-Base interactions energy: -184.601 where: short stacking energy: -92.129 Base-Backbone interact. energy: 0.749 local terms energy: -96.819255 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -179.562785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.562785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.562785 (E_RNA) where: Base-Base interactions energy: -100.908 where: short stacking energy: -63.352 Base-Backbone interact. energy: -0.625 local terms energy: -78.029741 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -120.990634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.990634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.990634 (E_RNA) where: Base-Base interactions energy: -35.116 where: short stacking energy: -35.116 Base-Backbone interact. energy: -0.216 local terms energy: -85.657857 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -117.281922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.281922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.281922 (E_RNA) where: Base-Base interactions energy: -34.916 where: short stacking energy: -34.887 Base-Backbone interact. energy: -0.676 local terms energy: -81.689664 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -374.340915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.340915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.340915 (E_RNA) where: Base-Base interactions energy: -253.857 where: short stacking energy: -113.029 Base-Backbone interact. energy: 0.379 local terms energy: -120.862865 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -19.634 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: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -364.213186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.213186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.213186 (E_RNA) where: Base-Base interactions energy: -247.855 where: short stacking energy: -119.427 Base-Backbone interact. energy: -0.207 local terms energy: -116.151557 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -354.313812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.313812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.313812 (E_RNA) where: Base-Base interactions energy: -239.308 where: short stacking energy: -106.425 Base-Backbone interact. energy: -0.325 local terms energy: -114.681264 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -357.007345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.007345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.007345 (E_RNA) where: Base-Base interactions energy: -248.217 where: short stacking energy: -100.615 Base-Backbone interact. energy: 0.362 local terms energy: -109.152410 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -329.348563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.348563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.348563 (E_RNA) where: Base-Base interactions energy: -219.242 where: short stacking energy: -92.740 Base-Backbone interact. energy: -0.849 local terms energy: -109.257503 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -30.500 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: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -304.760828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.760828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.760828 (E_RNA) where: Base-Base interactions energy: -204.464 where: short stacking energy: -82.531 Base-Backbone interact. energy: -0.741 local terms energy: -99.555785 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -265.437620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.437620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.437620 (E_RNA) where: Base-Base interactions energy: -177.535 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.555 local terms energy: -87.347335 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -163.467254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.467254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.467254 (E_RNA) where: Base-Base interactions energy: -96.203 where: short stacking energy: -43.252 Base-Backbone interact. energy: -0.580 local terms energy: -66.683496 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: 0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -126.189297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.189297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.189297 (E_RNA) where: Base-Base interactions energy: -59.068 where: short stacking energy: -47.892 Base-Backbone interact. energy: -0.160 local terms energy: -66.961580 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: 1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -113.672114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.672114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.672114 (E_RNA) where: Base-Base interactions energy: -43.851 where: short stacking energy: -43.023 Base-Backbone interact. energy: -0.073 local terms energy: -69.748107 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -369.896268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.896268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.896268 (E_RNA) where: Base-Base interactions energy: -248.579 where: short stacking energy: -109.591 Base-Backbone interact. energy: -0.120 local terms energy: -121.197306 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -31.555 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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -358.113836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.113836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.113836 (E_RNA) where: Base-Base interactions energy: -242.147 where: short stacking energy: -102.485 Base-Backbone interact. energy: -0.765 local terms energy: -115.202153 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -343.318579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.318579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.318579 (E_RNA) where: Base-Base interactions energy: -235.189 where: short stacking energy: -104.955 Base-Backbone interact. energy: -0.063 local terms energy: -108.066582 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -357.737088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.737088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.737088 (E_RNA) where: Base-Base interactions energy: -248.852 where: short stacking energy: -96.466 Base-Backbone interact. energy: 0.023 local terms energy: -108.908445 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -12.635 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: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -330.857832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.857832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.857832 (E_RNA) where: Base-Base interactions energy: -219.630 where: short stacking energy: -89.684 Base-Backbone interact. energy: -0.209 local terms energy: -111.018746 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -303.105684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.105684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.105684 (E_RNA) where: Base-Base interactions energy: -204.782 where: short stacking energy: -80.620 Base-Backbone interact. energy: -1.069 local terms energy: -97.254512 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -17.579 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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -232.128275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.128275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.128275 (E_RNA) where: Base-Base interactions energy: -156.268 where: short stacking energy: -58.022 Base-Backbone interact. energy: -1.481 local terms energy: -74.378672 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -172.236714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.236714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.236714 (E_RNA) where: Base-Base interactions energy: -86.931 where: short stacking energy: -48.902 Base-Backbone interact. energy: -0.388 local terms energy: -84.918208 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -134.829447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.829447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.829447 (E_RNA) where: Base-Base interactions energy: -59.289 where: short stacking energy: -33.352 Base-Backbone interact. energy: 0.020 local terms energy: -75.559985 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -109.287854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.287854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.287854 (E_RNA) where: Base-Base interactions energy: -54.933 where: short stacking energy: -43.549 Base-Backbone interact. energy: 0.334 local terms energy: -54.688486 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: 2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -380.357498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.357498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.357498 (E_RNA) where: Base-Base interactions energy: -263.642 where: short stacking energy: -119.516 Base-Backbone interact. energy: -0.312 local terms energy: -116.403755 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -19.107 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: 208 Temperature: 0.950000 Total energy: -373.781971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.781971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.781971 (E_RNA) where: Base-Base interactions energy: -262.607 where: short stacking energy: -117.093 Base-Backbone interact. energy: -0.058 local terms energy: -111.116693 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -363.319395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.319395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.319395 (E_RNA) where: Base-Base interactions energy: -250.193 where: short stacking energy: -99.863 Base-Backbone interact. energy: -0.065 local terms energy: -113.060998 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -343.366349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.366349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.366349 (E_RNA) where: Base-Base interactions energy: -233.813 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.467 local terms energy: -109.086260 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -303.970262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.970262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.970262 (E_RNA) where: Base-Base interactions energy: -207.006 where: short stacking energy: -83.724 Base-Backbone interact. energy: -0.300 local terms energy: -96.664275 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -327.831963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.831963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.831963 (E_RNA) where: Base-Base interactions energy: -216.188 where: short stacking energy: -97.439 Base-Backbone interact. energy: -0.137 local terms energy: -111.507707 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -184.769811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.769811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.769811 (E_RNA) where: Base-Base interactions energy: -85.900 where: short stacking energy: -53.251 Base-Backbone interact. energy: -0.101 local terms energy: -98.769125 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -15.001 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: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -220.356207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.356207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.356207 (E_RNA) where: Base-Base interactions energy: -137.958 where: short stacking energy: -59.940 Base-Backbone interact. energy: 0.921 local terms energy: -83.319203 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -8.515 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -149.816498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.816498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.816498 (E_RNA) where: Base-Base interactions energy: -67.781 where: short stacking energy: -38.314 Base-Backbone interact. energy: -0.518 local terms energy: -81.517529 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -120.595563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.595563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.595563 (E_RNA) where: Base-Base interactions energy: -42.486 where: short stacking energy: -40.713 Base-Backbone interact. energy: -0.261 local terms energy: -77.848230 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: 0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -376.002643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.002643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.002643 (E_RNA) where: Base-Base interactions energy: -251.079 where: short stacking energy: -118.736 Base-Backbone interact. energy: -0.874 local terms energy: -124.049385 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -370.823842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.823842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.823842 (E_RNA) where: Base-Base interactions energy: -253.630 where: short stacking energy: -101.197 Base-Backbone interact. energy: -1.352 local terms energy: -115.841952 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -27.740 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: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -362.773901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.773901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.773901 (E_RNA) where: Base-Base interactions energy: -251.139 where: short stacking energy: -100.404 Base-Backbone interact. energy: -1.106 local terms energy: -110.528728 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -26.619 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: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -314.417543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.417543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.417543 (E_RNA) where: Base-Base interactions energy: -220.086 where: short stacking energy: -85.617 Base-Backbone interact. energy: 0.971 local terms energy: -95.302062 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -11.907 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: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -341.447928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.447928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.447928 (E_RNA) where: Base-Base interactions energy: -233.471 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.124 local terms energy: -107.853188 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -334.375134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.375134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.375134 (E_RNA) where: Base-Base interactions energy: -225.705 where: short stacking energy: -99.635 Base-Backbone interact. energy: -0.932 local terms energy: -107.737850 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -29.655 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -152.941494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.941494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.941494 (E_RNA) where: Base-Base interactions energy: -82.459 where: short stacking energy: -46.769 Base-Backbone interact. energy: -0.159 local terms energy: -70.323297 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -245.207169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.207169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.207169 (E_RNA) where: Base-Base interactions energy: -154.848 where: short stacking energy: -75.952 Base-Backbone interact. energy: -0.065 local terms energy: -90.294298 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -120.108409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.108409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.108409 (E_RNA) where: Base-Base interactions energy: -55.505 where: short stacking energy: -36.666 Base-Backbone interact. energy: -1.679 local terms energy: -62.923959 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -106.054341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.054341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.054341 (E_RNA) where: Base-Base interactions energy: -38.798 where: short stacking energy: -37.011 Base-Backbone interact. energy: 0.233 local terms energy: -67.489488 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -376.687304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.687304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.687304 (E_RNA) where: Base-Base interactions energy: -256.416 where: short stacking energy: -115.934 Base-Backbone interact. energy: 1.528 local terms energy: -121.798399 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -16.803 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: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -379.002399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.002399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.002399 (E_RNA) where: Base-Base interactions energy: -265.471 where: short stacking energy: -106.846 Base-Backbone interact. energy: -0.168 local terms energy: -113.363268 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -13.136 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: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -379.047266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.047266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.047266 (E_RNA) where: Base-Base interactions energy: -266.436 where: short stacking energy: -107.286 Base-Backbone interact. energy: -0.508 local terms energy: -112.103325 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -330.702920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.702920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.702920 (E_RNA) where: Base-Base interactions energy: -230.931 where: short stacking energy: -87.650 Base-Backbone interact. energy: -0.329 local terms energy: -99.443144 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -314.774621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.774621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.774621 (E_RNA) where: Base-Base interactions energy: -212.609 where: short stacking energy: -94.998 Base-Backbone interact. energy: -0.168 local terms energy: -101.997673 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -15.715 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: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -319.001990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.001990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.001990 (E_RNA) where: Base-Base interactions energy: -209.966 where: short stacking energy: -91.958 Base-Backbone interact. energy: -0.244 local terms energy: -108.792105 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -249.350526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.350526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.350526 (E_RNA) where: Base-Base interactions energy: -169.518 where: short stacking energy: -82.948 Base-Backbone interact. energy: 0.128 local terms energy: -79.960914 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -157.800651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.800651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.800651 (E_RNA) where: Base-Base interactions energy: -93.316 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.106 local terms energy: -64.379058 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -118.179281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.179281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.179281 (E_RNA) where: Base-Base interactions energy: -42.261 where: short stacking energy: -37.140 Base-Backbone interact. energy: -0.185 local terms energy: -75.733624 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -7.154 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -114.934597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.934597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.934597 (E_RNA) where: Base-Base interactions energy: -45.704 where: short stacking energy: -45.704 Base-Backbone interact. energy: -0.233 local terms energy: -68.997792 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -1.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -370.845031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.845031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.845031 (E_RNA) where: Base-Base interactions energy: -250.082 where: short stacking energy: -117.899 Base-Backbone interact. energy: -0.311 local terms energy: -120.452025 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -386.463632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.463632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.463632 (E_RNA) where: Base-Base interactions energy: -266.352 where: short stacking energy: -111.792 Base-Backbone interact. energy: -1.321 local terms energy: -118.790814 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -16.764 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: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -355.610562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.610562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.610562 (E_RNA) where: Base-Base interactions energy: -248.930 where: short stacking energy: -94.925 Base-Backbone interact. energy: -1.299 local terms energy: -105.381495 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -338.521304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.521304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.521304 (E_RNA) where: Base-Base interactions energy: -231.583 where: short stacking energy: -98.448 Base-Backbone interact. energy: -0.245 local terms energy: -106.693015 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -318.053059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.053059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.053059 (E_RNA) where: Base-Base interactions energy: -214.744 where: short stacking energy: -88.176 Base-Backbone interact. energy: 0.284 local terms energy: -103.592691 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -336.930329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.930329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.930329 (E_RNA) where: Base-Base interactions energy: -228.318 where: short stacking energy: -98.563 Base-Backbone interact. energy: -0.334 local terms energy: -108.278174 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -14.812 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: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -225.195583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.195583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.195583 (E_RNA) where: Base-Base interactions energy: -141.205 where: short stacking energy: -74.276 Base-Backbone interact. energy: -0.110 local terms energy: -83.880163 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -12.244 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -136.390905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.390905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.390905 (E_RNA) where: Base-Base interactions energy: -49.009 where: short stacking energy: -48.570 Base-Backbone interact. energy: 0.394 local terms energy: -87.776039 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -11.281 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: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -133.427653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.427653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.427653 (E_RNA) where: Base-Base interactions energy: -46.183 where: short stacking energy: -46.183 Base-Backbone interact. energy: -0.115 local terms energy: -87.129373 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -121.440739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.440739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.440739 (E_RNA) where: Base-Base interactions energy: -51.301 where: short stacking energy: -41.388 Base-Backbone interact. energy: -1.590 local terms energy: -68.549790 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -375.709255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.709255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.709255 (E_RNA) where: Base-Base interactions energy: -248.044 where: short stacking energy: -118.327 Base-Backbone interact. energy: -1.091 local terms energy: -126.573800 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -35.260 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -380.585607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.585607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.585607 (E_RNA) where: Base-Base interactions energy: -271.526 where: short stacking energy: -109.774 Base-Backbone interact. energy: -0.169 local terms energy: -108.890870 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -362.043711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.043711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.043711 (E_RNA) where: Base-Base interactions energy: -255.080 where: short stacking energy: -101.722 Base-Backbone interact. energy: 0.798 local terms energy: -107.762005 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -357.061638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.061638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.061638 (E_RNA) where: Base-Base interactions energy: -247.001 where: short stacking energy: -99.569 Base-Backbone interact. energy: -0.107 local terms energy: -109.953033 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -27.322 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: 212 Temperature: 1.100000 Total energy: -340.364117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.364117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.364117 (E_RNA) where: Base-Base interactions energy: -230.565 where: short stacking energy: -100.034 Base-Backbone interact. energy: -0.275 local terms energy: -109.524607 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -299.753810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.753810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.753810 (E_RNA) where: Base-Base interactions energy: -203.622 where: short stacking energy: -90.338 Base-Backbone interact. energy: -0.102 local terms energy: -96.030045 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -254.681970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.681970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.681970 (E_RNA) where: Base-Base interactions energy: -162.309 where: short stacking energy: -82.286 Base-Backbone interact. energy: -0.147 local terms energy: -92.226184 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -136.319253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.319253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.319253 (E_RNA) where: Base-Base interactions energy: -71.611 where: short stacking energy: -42.428 Base-Backbone interact. energy: -0.243 local terms energy: -64.465456 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -111.562861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.562861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.562861 (E_RNA) where: Base-Base interactions energy: -37.045 where: short stacking energy: -36.207 Base-Backbone interact. energy: 2.164 local terms energy: -76.682280 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -11.444 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -107.540036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.540036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.540036 (E_RNA) where: Base-Base interactions energy: -44.050 where: short stacking energy: -42.192 Base-Backbone interact. energy: -0.070 local terms energy: -63.420117 where: bonds (distance) C4'-P energy: -1.601 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -8.010 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: 213 Temperature: 0.900000 Total energy: -368.283030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.283030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.283030 (E_RNA) where: Base-Base interactions energy: -246.745 where: short stacking energy: -120.044 Base-Backbone interact. energy: -0.039 local terms energy: -121.499201 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -33.776 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -376.788355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.788355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.788355 (E_RNA) where: Base-Base interactions energy: -259.825 where: short stacking energy: -112.223 Base-Backbone interact. energy: -0.644 local terms energy: -116.319042 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -357.921737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.921737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.921737 (E_RNA) where: Base-Base interactions energy: -242.279 where: short stacking energy: -94.432 Base-Backbone interact. energy: -0.920 local terms energy: -114.722527 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -22.156 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -344.016802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.016802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.016802 (E_RNA) where: Base-Base interactions energy: -236.218 where: short stacking energy: -109.165 Base-Backbone interact. energy: -1.350 local terms energy: -106.449741 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -31.092 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: 213 Temperature: 1.100000 Total energy: -339.131681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.131681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.131681 (E_RNA) where: Base-Base interactions energy: -236.357 where: short stacking energy: -108.834 Base-Backbone interact. energy: 0.300 local terms energy: -103.074768 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -8.313 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -281.764297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.764297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.764297 (E_RNA) where: Base-Base interactions energy: -187.858 where: short stacking energy: -91.970 Base-Backbone interact. energy: -0.249 local terms energy: -93.657591 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -244.318662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.318662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.318662 (E_RNA) where: Base-Base interactions energy: -153.589 where: short stacking energy: -81.670 Base-Backbone interact. energy: 0.211 local terms energy: -90.941136 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -145.970672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.970672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.970672 (E_RNA) where: Base-Base interactions energy: -74.135 where: short stacking energy: -54.921 Base-Backbone interact. energy: 0.958 local terms energy: -72.794592 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -9.117 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: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -123.501909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.501909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.501909 (E_RNA) where: Base-Base interactions energy: -47.772 where: short stacking energy: -30.538 Base-Backbone interact. energy: -0.986 local terms energy: -74.743573 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -132.681180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.681180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.681180 (E_RNA) where: Base-Base interactions energy: -70.814 where: short stacking energy: -40.490 Base-Backbone interact. energy: 0.056 local terms energy: -61.923557 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -377.802703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.802703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.802703 (E_RNA) where: Base-Base interactions energy: -251.125 where: short stacking energy: -103.884 Base-Backbone interact. energy: -0.504 local terms energy: -126.173770 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -366.802952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.802952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.802952 (E_RNA) where: Base-Base interactions energy: -242.323 where: short stacking energy: -115.247 Base-Backbone interact. energy: -0.103 local terms energy: -124.376177 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -35.121 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: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -336.439422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.439422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.439422 (E_RNA) where: Base-Base interactions energy: -231.484 where: short stacking energy: -100.147 Base-Backbone interact. energy: -0.448 local terms energy: -104.507222 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -351.026477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.026477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.026477 (E_RNA) where: Base-Base interactions energy: -244.054 where: short stacking energy: -96.476 Base-Backbone interact. energy: -0.648 local terms energy: -106.324368 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -330.228038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.228038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.228038 (E_RNA) where: Base-Base interactions energy: -237.230 where: short stacking energy: -107.727 Base-Backbone interact. energy: -0.408 local terms energy: -92.590273 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -28.677 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -262.890176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.890176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.890176 (E_RNA) where: Base-Base interactions energy: -168.170 where: short stacking energy: -79.421 Base-Backbone interact. energy: -0.719 local terms energy: -94.001643 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -21.479 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: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -242.762726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.762726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.762726 (E_RNA) where: Base-Base interactions energy: -162.323 where: short stacking energy: -84.030 Base-Backbone interact. energy: -0.095 local terms energy: -80.344503 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -131.243711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.243711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.243711 (E_RNA) where: Base-Base interactions energy: -45.522 where: short stacking energy: -37.208 Base-Backbone interact. energy: -0.426 local terms energy: -85.295882 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -119.778314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.778314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.778314 (E_RNA) where: Base-Base interactions energy: -48.043 where: short stacking energy: -33.246 Base-Backbone interact. energy: 0.080 local terms energy: -71.815135 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -107.485515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.485515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.485515 (E_RNA) where: Base-Base interactions energy: -40.716 where: short stacking energy: -40.716 Base-Backbone interact. energy: -0.572 local terms energy: -66.196919 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -4.832 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: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -385.742426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.742426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.742426 (E_RNA) where: Base-Base interactions energy: -264.309 where: short stacking energy: -107.069 Base-Backbone interact. energy: -0.897 local terms energy: -120.536303 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -359.337529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.337529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.337529 (E_RNA) where: Base-Base interactions energy: -235.709 where: short stacking energy: -110.649 Base-Backbone interact. energy: -0.004 local terms energy: -123.624376 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -347.423049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.423049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.423049 (E_RNA) where: Base-Base interactions energy: -233.018 where: short stacking energy: -106.138 Base-Backbone interact. energy: -0.165 local terms energy: -114.239609 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -357.263731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.263731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.263731 (E_RNA) where: Base-Base interactions energy: -250.412 where: short stacking energy: -96.659 Base-Backbone interact. energy: -0.197 local terms energy: -106.653981 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -332.569987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.569987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.569987 (E_RNA) where: Base-Base interactions energy: -223.146 where: short stacking energy: -95.165 Base-Backbone interact. energy: -0.401 local terms energy: -109.023945 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -19.771 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: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -307.145136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.145136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.145136 (E_RNA) where: Base-Base interactions energy: -207.420 where: short stacking energy: -97.234 Base-Backbone interact. energy: -0.110 local terms energy: -99.614409 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -25.622 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: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -274.448511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.448511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.448511 (E_RNA) where: Base-Base interactions energy: -166.735 where: short stacking energy: -71.618 Base-Backbone interact. energy: -0.083 local terms energy: -107.630329 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -137.680972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.680972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.680972 (E_RNA) where: Base-Base interactions energy: -56.873 where: short stacking energy: -37.099 Base-Backbone interact. energy: -1.566 local terms energy: -79.241456 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -116.004618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.004618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.004618 (E_RNA) where: Base-Base interactions energy: -46.413 where: short stacking energy: -42.422 Base-Backbone interact. energy: -0.667 local terms energy: -68.925243 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -106.624786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.624786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.624786 (E_RNA) where: Base-Base interactions energy: -36.538 where: short stacking energy: -33.683 Base-Backbone interact. energy: -0.618 local terms energy: -69.468986 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: 3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -387.995954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.995954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.995954 (E_RNA) where: Base-Base interactions energy: -264.789 where: short stacking energy: -103.733 Base-Backbone interact. energy: -0.338 local terms energy: -122.868951 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -369.130413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.130413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.130413 (E_RNA) where: Base-Base interactions energy: -242.259 where: short stacking energy: -108.412 Base-Backbone interact. energy: -0.038 local terms energy: -126.833568 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -31.310 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: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -357.393526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.393526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.393526 (E_RNA) where: Base-Base interactions energy: -240.504 where: short stacking energy: -112.591 Base-Backbone interact. energy: -0.279 local terms energy: -116.610463 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -349.902822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.902822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.902822 (E_RNA) where: Base-Base interactions energy: -240.041 where: short stacking energy: -94.811 Base-Backbone interact. energy: -0.143 local terms energy: -109.719489 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -307.991087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.991087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.991087 (E_RNA) where: Base-Base interactions energy: -217.942 where: short stacking energy: -95.091 Base-Backbone interact. energy: -0.754 local terms energy: -89.295803 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -318.813310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.813310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.813310 (E_RNA) where: Base-Base interactions energy: -211.946 where: short stacking energy: -94.121 Base-Backbone interact. energy: -0.090 local terms energy: -106.776799 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -241.034122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.034122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.034122 (E_RNA) where: Base-Base interactions energy: -157.399 where: short stacking energy: -65.393 Base-Backbone interact. energy: -0.581 local terms energy: -83.053877 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -139.969699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.969699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.969699 (E_RNA) where: Base-Base interactions energy: -63.249 where: short stacking energy: -41.473 Base-Backbone interact. energy: -0.854 local terms energy: -75.866927 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -9.245 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: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -142.074880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.074880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.074880 (E_RNA) where: Base-Base interactions energy: -65.546 where: short stacking energy: -44.115 Base-Backbone interact. energy: -0.770 local terms energy: -75.758759 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -2.755 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: 216 Temperature: 1.350000 Total energy: -112.753034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.753034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.753034 (E_RNA) where: Base-Base interactions energy: -47.528 where: short stacking energy: -43.609 Base-Backbone interact. energy: 1.974 local terms energy: -67.199852 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: 2.426 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: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -384.054971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.054971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.054971 (E_RNA) where: Base-Base interactions energy: -266.628 where: short stacking energy: -102.334 Base-Backbone interact. energy: -0.381 local terms energy: -117.045970 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -30.275 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: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -355.897205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.897205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.897205 (E_RNA) where: Base-Base interactions energy: -239.706 where: short stacking energy: -116.984 Base-Backbone interact. energy: -0.426 local terms energy: -115.765281 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -368.446329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.446329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.446329 (E_RNA) where: Base-Base interactions energy: -247.673 where: short stacking energy: -107.141 Base-Backbone interact. energy: -0.258 local terms energy: -120.514531 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -35.496 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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -330.411571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.411571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.411571 (E_RNA) where: Base-Base interactions energy: -223.645 where: short stacking energy: -82.140 Base-Backbone interact. energy: -0.030 local terms energy: -106.735736 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -308.077999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.077999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.077999 (E_RNA) where: Base-Base interactions energy: -199.181 where: short stacking energy: -96.057 Base-Backbone interact. energy: -0.447 local terms energy: -108.450171 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -24.921 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: 217 Temperature: 1.150000 Total energy: -326.579626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.579626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.579626 (E_RNA) where: Base-Base interactions energy: -222.734 where: short stacking energy: -104.222 Base-Backbone interact. energy: -0.103 local terms energy: -103.743072 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -228.618661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.618661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.618661 (E_RNA) where: Base-Base interactions energy: -137.274 where: short stacking energy: -68.380 Base-Backbone interact. energy: 1.153 local terms energy: -92.498092 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -160.990228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.990228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.990228 (E_RNA) where: Base-Base interactions energy: -84.869 where: short stacking energy: -60.846 Base-Backbone interact. energy: -0.353 local terms energy: -75.768456 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -10.350 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -120.313248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.313248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.313248 (E_RNA) where: Base-Base interactions energy: -50.995 where: short stacking energy: -39.575 Base-Backbone interact. energy: 1.053 local terms energy: -70.370615 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -2.935 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: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -115.978468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.978468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.978468 (E_RNA) where: Base-Base interactions energy: -37.351 where: short stacking energy: -37.351 Base-Backbone interact. energy: 0.295 local terms energy: -78.922977 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -391.173740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.173740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.173740 (E_RNA) where: Base-Base interactions energy: -268.559 where: short stacking energy: -108.585 Base-Backbone interact. energy: -0.575 local terms energy: -122.039943 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -363.997838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.997838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.997838 (E_RNA) where: Base-Base interactions energy: -245.112 where: short stacking energy: -117.824 Base-Backbone interact. energy: -0.013 local terms energy: -118.872701 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -351.450833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.450833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.450833 (E_RNA) where: Base-Base interactions energy: -228.824 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.039 local terms energy: -122.588275 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -350.943735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.943735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.943735 (E_RNA) where: Base-Base interactions energy: -243.299 where: short stacking energy: -94.908 Base-Backbone interact. energy: -0.215 local terms energy: -107.429980 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -338.944203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.944203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.944203 (E_RNA) where: Base-Base interactions energy: -221.302 where: short stacking energy: -100.434 Base-Backbone interact. energy: -0.107 local terms energy: -117.535444 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -19.367 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: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -324.689182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.689182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.689182 (E_RNA) where: Base-Base interactions energy: -218.408 where: short stacking energy: -93.794 Base-Backbone interact. energy: 0.150 local terms energy: -106.430978 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -289.396727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.396727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.396727 (E_RNA) where: Base-Base interactions energy: -201.822 where: short stacking energy: -73.139 Base-Backbone interact. energy: -0.020 local terms energy: -87.554027 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -16.409 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: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -129.340867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.340867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.340867 (E_RNA) where: Base-Base interactions energy: -53.451 where: short stacking energy: -41.589 Base-Backbone interact. energy: -0.192 local terms energy: -75.697851 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -181.037909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.037909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.037909 (E_RNA) where: Base-Base interactions energy: -101.102 where: short stacking energy: -48.091 Base-Backbone interact. energy: -0.076 local terms energy: -79.860309 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -139.330951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.330951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.330951 (E_RNA) where: Base-Base interactions energy: -63.457 where: short stacking energy: -61.846 Base-Backbone interact. energy: -0.226 local terms energy: -75.647162 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -10.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -378.066064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.066064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.066064 (E_RNA) where: Base-Base interactions energy: -259.011 where: short stacking energy: -107.986 Base-Backbone interact. energy: -0.380 local terms energy: -118.675042 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -28.847 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: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -375.853793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.853793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.853793 (E_RNA) where: Base-Base interactions energy: -253.446 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.341 local terms energy: -122.067162 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -17.899 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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -354.819682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.819682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.819682 (E_RNA) where: Base-Base interactions energy: -231.312 where: short stacking energy: -105.330 Base-Backbone interact. energy: -1.324 local terms energy: -122.183120 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -362.162672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.162672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.162672 (E_RNA) where: Base-Base interactions energy: -262.952 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.198 local terms energy: -99.011948 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -323.340897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.340897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.340897 (E_RNA) where: Base-Base interactions energy: -224.417 where: short stacking energy: -94.053 Base-Backbone interact. energy: -0.762 local terms energy: -98.161611 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -292.296824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.296824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.296824 (E_RNA) where: Base-Base interactions energy: -207.970 where: short stacking energy: -82.505 Base-Backbone interact. energy: -0.445 local terms energy: -83.882120 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -20.005 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: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -270.302215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.302215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.302215 (E_RNA) where: Base-Base interactions energy: -170.574 where: short stacking energy: -84.748 Base-Backbone interact. energy: 1.059 local terms energy: -100.787188 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -219.741954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.741954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.741954 (E_RNA) where: Base-Base interactions energy: -137.403 where: short stacking energy: -74.265 Base-Backbone interact. energy: -0.143 local terms energy: -82.195655 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -16.318 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: 219 Temperature: 1.300000 Total energy: -121.789536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.789536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.789536 (E_RNA) where: Base-Base interactions energy: -57.939 where: short stacking energy: -37.255 Base-Backbone interact. energy: -1.096 local terms energy: -62.754539 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -8.271 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -139.005880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.005880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.005880 (E_RNA) where: Base-Base interactions energy: -65.549 where: short stacking energy: -39.631 Base-Backbone interact. energy: -0.149 local terms energy: -73.308393 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -7.412 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: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -376.982509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.982509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.982509 (E_RNA) where: Base-Base interactions energy: -260.858 where: short stacking energy: -101.371 Base-Backbone interact. energy: -0.051 local terms energy: -116.073871 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -21.506 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: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -366.689948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.689948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.689948 (E_RNA) where: Base-Base interactions energy: -248.269 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.646 local terms energy: -117.774342 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -30.714 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: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -367.517484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.517484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.517484 (E_RNA) where: Base-Base interactions energy: -253.654 where: short stacking energy: -103.120 Base-Backbone interact. energy: -0.405 local terms energy: -113.458933 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -30.793 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -354.658206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.658206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.658206 (E_RNA) where: Base-Base interactions energy: -236.469 where: short stacking energy: -108.284 Base-Backbone interact. energy: 0.111 local terms energy: -118.300530 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -320.626182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.626182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.626182 (E_RNA) where: Base-Base interactions energy: -219.860 where: short stacking energy: -94.032 Base-Backbone interact. energy: -1.145 local terms energy: -99.620834 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -321.082481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.082481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.082481 (E_RNA) where: Base-Base interactions energy: -215.348 where: short stacking energy: -98.300 Base-Backbone interact. energy: -0.202 local terms energy: -105.532855 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -262.493719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.493719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.493719 (E_RNA) where: Base-Base interactions energy: -166.525 where: short stacking energy: -77.640 Base-Backbone interact. energy: -0.059 local terms energy: -95.909289 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -229.446196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.446196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.446196 (E_RNA) where: Base-Base interactions energy: -130.955 where: short stacking energy: -65.264 Base-Backbone interact. energy: -0.890 local terms energy: -97.601132 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -6.491 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: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -142.776363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.776363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.776363 (E_RNA) where: Base-Base interactions energy: -75.368 where: short stacking energy: -41.635 Base-Backbone interact. energy: -0.431 local terms energy: -66.977583 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: 3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -128.127834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.127834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.127834 (E_RNA) where: Base-Base interactions energy: -57.177 where: short stacking energy: -45.315 Base-Backbone interact. energy: -0.058 local terms energy: -70.892833 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -378.258238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.258238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.258238 (E_RNA) where: Base-Base interactions energy: -265.398 where: short stacking energy: -106.412 Base-Backbone interact. energy: -0.656 local terms energy: -112.203758 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -377.617414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.617414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.617414 (E_RNA) where: Base-Base interactions energy: -269.664 where: short stacking energy: -104.192 Base-Backbone interact. energy: -0.632 local terms energy: -107.321251 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -349.398566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.398566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.398566 (E_RNA) where: Base-Base interactions energy: -238.426 where: short stacking energy: -110.997 Base-Backbone interact. energy: -0.028 local terms energy: -110.944164 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -29.851 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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -337.970727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.970727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.970727 (E_RNA) where: Base-Base interactions energy: -226.330 where: short stacking energy: -98.949 Base-Backbone interact. energy: -0.916 local terms energy: -110.724573 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -12.969 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: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -309.402438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.402438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.402438 (E_RNA) where: Base-Base interactions energy: -208.833 where: short stacking energy: -83.204 Base-Backbone interact. energy: -1.263 local terms energy: -99.306572 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -12.762 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: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -299.477417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.477417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.477417 (E_RNA) where: Base-Base interactions energy: -198.527 where: short stacking energy: -87.934 Base-Backbone interact. energy: 0.229 local terms energy: -101.179999 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -242.433854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.433854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.433854 (E_RNA) where: Base-Base interactions energy: -150.210 where: short stacking energy: -83.096 Base-Backbone interact. energy: -0.089 local terms energy: -92.134375 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -197.420898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.420898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.420898 (E_RNA) where: Base-Base interactions energy: -116.763 where: short stacking energy: -57.047 Base-Backbone interact. energy: -0.571 local terms energy: -80.086604 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -166.730670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.730670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.730670 (E_RNA) where: Base-Base interactions energy: -100.878 where: short stacking energy: -51.544 Base-Backbone interact. energy: -0.232 local terms energy: -65.621019 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -7.806 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: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -131.606712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.606712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.606712 (E_RNA) where: Base-Base interactions energy: -57.900 where: short stacking energy: -45.430 Base-Backbone interact. energy: -0.210 local terms energy: -73.497128 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -9.117 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: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -377.381773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.381773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.381773 (E_RNA) where: Base-Base interactions energy: -265.633 where: short stacking energy: -108.353 Base-Backbone interact. energy: -0.804 local terms energy: -110.944791 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -369.806149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.806149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.806149 (E_RNA) where: Base-Base interactions energy: -248.494 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.246 local terms energy: -121.066145 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -353.134618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.134618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.134618 (E_RNA) where: Base-Base interactions energy: -232.424 where: short stacking energy: -104.773 Base-Backbone interact. energy: -0.016 local terms energy: -120.695094 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -30.047 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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -347.348811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.348811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.348811 (E_RNA) where: Base-Base interactions energy: -236.641 where: short stacking energy: -113.978 Base-Backbone interact. energy: 0.598 local terms energy: -111.305459 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -312.670387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.670387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.670387 (E_RNA) where: Base-Base interactions energy: -223.473 where: short stacking energy: -78.605 Base-Backbone interact. energy: -0.480 local terms energy: -88.717490 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -291.160797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.160797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.160797 (E_RNA) where: Base-Base interactions energy: -193.169 where: short stacking energy: -73.981 Base-Backbone interact. energy: -0.376 local terms energy: -97.615781 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -11.620 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: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -243.004751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.004751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.004751 (E_RNA) where: Base-Base interactions energy: -148.936 where: short stacking energy: -75.096 Base-Backbone interact. energy: -0.775 local terms energy: -93.292784 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -205.942467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.942467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.942467 (E_RNA) where: Base-Base interactions energy: -123.173 where: short stacking energy: -66.112 Base-Backbone interact. energy: -0.376 local terms energy: -82.393473 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -12.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -177.789531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.789531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.789531 (E_RNA) where: Base-Base interactions energy: -107.927 where: short stacking energy: -52.584 Base-Backbone interact. energy: 0.318 local terms energy: -70.180186 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -154.252749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.252749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.252749 (E_RNA) where: Base-Base interactions energy: -75.368 where: short stacking energy: -40.680 Base-Backbone interact. energy: 2.631 local terms energy: -81.516288 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -14.722 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: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -379.208440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.208440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.208440 (E_RNA) where: Base-Base interactions energy: -262.782 where: short stacking energy: -106.871 Base-Backbone interact. energy: -0.075 local terms energy: -116.351545 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.506 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: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -340.090785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.090785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.090785 (E_RNA) where: Base-Base interactions energy: -227.515 where: short stacking energy: -101.471 Base-Backbone interact. energy: -0.194 local terms energy: -112.381922 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -367.088296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.088296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.088296 (E_RNA) where: Base-Base interactions energy: -254.175 where: short stacking energy: -97.893 Base-Backbone interact. energy: -0.295 local terms energy: -112.617924 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -17.096 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: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -337.129681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.129681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.129681 (E_RNA) where: Base-Base interactions energy: -233.029 where: short stacking energy: -101.081 Base-Backbone interact. energy: 0.346 local terms energy: -104.446442 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -318.809064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.809064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.809064 (E_RNA) where: Base-Base interactions energy: -223.248 where: short stacking energy: -91.477 Base-Backbone interact. energy: 3.423 local terms energy: -98.983657 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -315.832366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.832366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.832366 (E_RNA) where: Base-Base interactions energy: -219.238 where: short stacking energy: -107.669 Base-Backbone interact. energy: -0.049 local terms energy: -96.545615 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -14.999 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -244.181879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.181879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.181879 (E_RNA) where: Base-Base interactions energy: -145.568 where: short stacking energy: -75.458 Base-Backbone interact. energy: -0.686 local terms energy: -97.927609 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -175.288684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.288684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.288684 (E_RNA) where: Base-Base interactions energy: -91.572 where: short stacking energy: -47.822 Base-Backbone interact. energy: -0.280 local terms energy: -83.436511 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -8.957 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: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -186.290721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.290721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.290721 (E_RNA) where: Base-Base interactions energy: -112.475 where: short stacking energy: -57.061 Base-Backbone interact. energy: -0.444 local terms energy: -73.372153 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -126.581895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.581895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.581895 (E_RNA) where: Base-Base interactions energy: -57.240 where: short stacking energy: -39.686 Base-Backbone interact. energy: -0.592 local terms energy: -68.749804 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: 0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -376.725450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.725450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.725450 (E_RNA) where: Base-Base interactions energy: -258.670 where: short stacking energy: -105.846 Base-Backbone interact. energy: -1.023 local terms energy: -117.032415 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -350.474111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.474111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.474111 (E_RNA) where: Base-Base interactions energy: -234.863 where: short stacking energy: -107.010 Base-Backbone interact. energy: -1.895 local terms energy: -113.716237 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -353.129445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.129445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.129445 (E_RNA) where: Base-Base interactions energy: -232.915 where: short stacking energy: -104.316 Base-Backbone interact. energy: -1.128 local terms energy: -119.086482 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -29.484 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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -356.908444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.908444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.908444 (E_RNA) where: Base-Base interactions energy: -246.311 where: short stacking energy: -102.971 Base-Backbone interact. energy: -0.088 local terms energy: -110.509496 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -16.962 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: 224 Temperature: 1.100000 Total energy: -316.101375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.101375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.101375 (E_RNA) where: Base-Base interactions energy: -208.580 where: short stacking energy: -88.919 Base-Backbone interact. energy: 1.462 local terms energy: -108.983678 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -305.948970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.948970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.948970 (E_RNA) where: Base-Base interactions energy: -209.714 where: short stacking energy: -79.765 Base-Backbone interact. energy: 0.632 local terms energy: -96.866814 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -239.640271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.640271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.640271 (E_RNA) where: Base-Base interactions energy: -151.692 where: short stacking energy: -71.876 Base-Backbone interact. energy: -0.123 local terms energy: -87.825463 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -128.692097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.692097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.692097 (E_RNA) where: Base-Base interactions energy: -53.035 where: short stacking energy: -45.537 Base-Backbone interact. energy: -0.556 local terms energy: -75.100905 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -234.317143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.317143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.317143 (E_RNA) where: Base-Base interactions energy: -154.930 where: short stacking energy: -69.181 Base-Backbone interact. energy: -0.412 local terms energy: -78.975251 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -15.631 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: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -126.584114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.584114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.584114 (E_RNA) where: Base-Base interactions energy: -45.719 where: short stacking energy: -44.165 Base-Backbone interact. energy: -0.327 local terms energy: -80.538450 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -8.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -375.894717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.894717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.894717 (E_RNA) where: Base-Base interactions energy: -263.186 where: short stacking energy: -105.752 Base-Backbone interact. energy: -0.335 local terms energy: -112.373197 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -15.411 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: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -351.761617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.761617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.761617 (E_RNA) where: Base-Base interactions energy: -235.686 where: short stacking energy: -111.469 Base-Backbone interact. energy: -0.272 local terms energy: -115.803397 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -329.407887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.407887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.407887 (E_RNA) where: Base-Base interactions energy: -225.672 where: short stacking energy: -99.938 Base-Backbone interact. energy: 1.303 local terms energy: -105.039468 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -339.522340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.522340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.522340 (E_RNA) where: Base-Base interactions energy: -227.813 where: short stacking energy: -98.555 Base-Backbone interact. energy: 2.153 local terms energy: -113.862501 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -352.342752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.342752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.342752 (E_RNA) where: Base-Base interactions energy: -251.177 where: short stacking energy: -105.467 Base-Backbone interact. energy: -0.325 local terms energy: -100.841106 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -25.256 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: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -292.116996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.116996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.116996 (E_RNA) where: Base-Base interactions energy: -202.099 where: short stacking energy: -77.368 Base-Backbone interact. energy: -0.299 local terms energy: -89.718975 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -232.108070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.108070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.108070 (E_RNA) where: Base-Base interactions energy: -163.234 where: short stacking energy: -76.939 Base-Backbone interact. energy: -1.690 local terms energy: -67.184782 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -2.724 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -250.541237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.541237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.541237 (E_RNA) where: Base-Base interactions energy: -145.244 where: short stacking energy: -70.292 Base-Backbone interact. energy: 0.916 local terms energy: -106.212771 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -154.368327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.368327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.368327 (E_RNA) where: Base-Base interactions energy: -70.124 where: short stacking energy: -55.458 Base-Backbone interact. energy: -0.402 local terms energy: -83.842086 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -9.825 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: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -109.649503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.649503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.649503 (E_RNA) where: Base-Base interactions energy: -43.501 where: short stacking energy: -39.043 Base-Backbone interact. energy: -0.106 local terms energy: -66.042088 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -379.982684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.982684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.982684 (E_RNA) where: Base-Base interactions energy: -266.545 where: short stacking energy: -102.182 Base-Backbone interact. energy: -0.166 local terms energy: -113.271094 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -30.013 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -349.414507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.414507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.414507 (E_RNA) where: Base-Base interactions energy: -237.322 where: short stacking energy: -109.920 Base-Backbone interact. energy: 0.417 local terms energy: -112.509002 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -17.209 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -342.770462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.770462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.770462 (E_RNA) where: Base-Base interactions energy: -224.351 where: short stacking energy: -104.985 Base-Backbone interact. energy: -0.508 local terms energy: -117.912098 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -323.826875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.826875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.826875 (E_RNA) where: Base-Base interactions energy: -213.882 where: short stacking energy: -91.379 Base-Backbone interact. energy: 0.705 local terms energy: -110.649642 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -18.994 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: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -347.412243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.412243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.412243 (E_RNA) where: Base-Base interactions energy: -248.432 where: short stacking energy: -91.153 Base-Backbone interact. energy: 0.161 local terms energy: -99.141543 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -23.716 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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -278.285905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.285905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.285905 (E_RNA) where: Base-Base interactions energy: -175.437 where: short stacking energy: -86.920 Base-Backbone interact. energy: 0.900 local terms energy: -103.749022 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -19.553 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: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -252.111797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.111797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.111797 (E_RNA) where: Base-Base interactions energy: -154.977 where: short stacking energy: -80.798 Base-Backbone interact. energy: -0.511 local terms energy: -96.624249 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -13.795 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: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -240.792843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.792843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.792843 (E_RNA) where: Base-Base interactions energy: -151.154 where: short stacking energy: -72.920 Base-Backbone interact. energy: -0.281 local terms energy: -89.358105 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -116.251204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.251204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.251204 (E_RNA) where: Base-Base interactions energy: -52.622 where: short stacking energy: -41.283 Base-Backbone interact. energy: -0.692 local terms energy: -62.937404 where: bonds (distance) C4'-P energy: -7.532 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -114.280610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.280610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.280610 (E_RNA) where: Base-Base interactions energy: -56.233 where: short stacking energy: -39.364 Base-Backbone interact. energy: -0.632 local terms energy: -57.415320 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -376.148979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.148979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.148979 (E_RNA) where: Base-Base interactions energy: -255.728 where: short stacking energy: -99.384 Base-Backbone interact. energy: -0.472 local terms energy: -119.948674 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -18.545 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: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -364.170599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.170599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.170599 (E_RNA) where: Base-Base interactions energy: -240.934 where: short stacking energy: -112.713 Base-Backbone interact. energy: -1.308 local terms energy: -121.927734 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -34.918 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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -345.987940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.987940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.987940 (E_RNA) where: Base-Base interactions energy: -232.475 where: short stacking energy: -103.921 Base-Backbone interact. energy: 0.413 local terms energy: -113.925824 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -354.014614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.014614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.014614 (E_RNA) where: Base-Base interactions energy: -244.918 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.687 local terms energy: -108.408895 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -13.918 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -327.734110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.734110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.734110 (E_RNA) where: Base-Base interactions energy: -216.024 where: short stacking energy: -95.394 Base-Backbone interact. energy: -0.049 local terms energy: -111.661045 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -30.473 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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -265.100533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.100533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.100533 (E_RNA) where: Base-Base interactions energy: -169.948 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.094 local terms energy: -95.058488 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -19.662 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: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -255.685763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.685763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.685763 (E_RNA) where: Base-Base interactions energy: -163.952 where: short stacking energy: -76.534 Base-Backbone interact. energy: 0.756 local terms energy: -92.489187 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -19.706 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: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -219.276767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.276767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.276767 (E_RNA) where: Base-Base interactions energy: -137.613 where: short stacking energy: -74.964 Base-Backbone interact. energy: -0.170 local terms energy: -81.493674 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -6.016 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -130.401947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.401947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.401947 (E_RNA) where: Base-Base interactions energy: -52.768 where: short stacking energy: -35.571 Base-Backbone interact. energy: 0.157 local terms energy: -77.791777 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: 0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -117.515281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.515281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.515281 (E_RNA) where: Base-Base interactions energy: -48.553 where: short stacking energy: -30.291 Base-Backbone interact. energy: -0.230 local terms energy: -68.731641 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -372.617772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.617772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.617772 (E_RNA) where: Base-Base interactions energy: -257.340 where: short stacking energy: -101.896 Base-Backbone interact. energy: -0.577 local terms energy: -114.700775 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -359.037437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.037437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.037437 (E_RNA) where: Base-Base interactions energy: -241.162 where: short stacking energy: -111.461 Base-Backbone interact. energy: -0.135 local terms energy: -117.740530 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -17.687 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: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -358.436154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.436154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.436154 (E_RNA) where: Base-Base interactions energy: -260.027 where: short stacking energy: -103.209 Base-Backbone interact. energy: -0.100 local terms energy: -98.308494 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -346.016068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.016068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.016068 (E_RNA) where: Base-Base interactions energy: -228.882 where: short stacking energy: -95.492 Base-Backbone interact. energy: -0.238 local terms energy: -116.896423 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -19.211 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -324.503469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.503469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.503469 (E_RNA) where: Base-Base interactions energy: -216.413 where: short stacking energy: -88.112 Base-Backbone interact. energy: -0.525 local terms energy: -107.565288 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -271.583980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.583980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.583980 (E_RNA) where: Base-Base interactions energy: -171.989 where: short stacking energy: -82.975 Base-Backbone interact. energy: 1.476 local terms energy: -101.070817 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -223.240692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.240692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.240692 (E_RNA) where: Base-Base interactions energy: -135.902 where: short stacking energy: -73.309 Base-Backbone interact. energy: -0.249 local terms energy: -87.089923 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -254.793182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.793182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.793182 (E_RNA) where: Base-Base interactions energy: -164.381 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.204 local terms energy: -90.208198 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -125.323549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.323549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.323549 (E_RNA) where: Base-Base interactions energy: -52.932 where: short stacking energy: -41.984 Base-Backbone interact. energy: -0.257 local terms energy: -72.135346 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -5.077 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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -130.788992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.788992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.788992 (E_RNA) where: Base-Base interactions energy: -58.447 where: short stacking energy: -47.499 Base-Backbone interact. energy: 0.131 local terms energy: -72.473377 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -0.492 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: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -376.369927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.369927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.369927 (E_RNA) where: Base-Base interactions energy: -266.814 where: short stacking energy: -102.394 Base-Backbone interact. energy: -0.852 local terms energy: -108.703892 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -366.380204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.380204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.380204 (E_RNA) where: Base-Base interactions energy: -253.523 where: short stacking energy: -98.562 Base-Backbone interact. energy: 0.488 local terms energy: -113.344841 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -346.718131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.718131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.718131 (E_RNA) where: Base-Base interactions energy: -226.742 where: short stacking energy: -102.823 Base-Backbone interact. energy: -0.062 local terms energy: -119.914042 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -336.390610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.390610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.390610 (E_RNA) where: Base-Base interactions energy: -226.436 where: short stacking energy: -97.718 Base-Backbone interact. energy: -0.251 local terms energy: -109.703180 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -334.135768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.135768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.135768 (E_RNA) where: Base-Base interactions energy: -220.556 where: short stacking energy: -99.214 Base-Backbone interact. energy: -0.223 local terms energy: -113.357232 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -29.527 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: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -273.925242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.925242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.925242 (E_RNA) where: Base-Base interactions energy: -174.464 where: short stacking energy: -89.137 Base-Backbone interact. energy: -0.523 local terms energy: -98.938613 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -15.858 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: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -258.150921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.150921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.150921 (E_RNA) where: Base-Base interactions energy: -172.087 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.103 local terms energy: -85.961474 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -244.281443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.281443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.281443 (E_RNA) where: Base-Base interactions energy: -151.265 where: short stacking energy: -62.941 Base-Backbone interact. energy: -0.235 local terms energy: -92.781655 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -129.493165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.493165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.493165 (E_RNA) where: Base-Base interactions energy: -48.578 where: short stacking energy: -48.578 Base-Backbone interact. energy: -0.630 local terms energy: -80.285454 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -107.859691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.859691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.859691 (E_RNA) where: Base-Base interactions energy: -41.580 where: short stacking energy: -37.246 Base-Backbone interact. energy: -0.697 local terms energy: -65.582347 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -379.660714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.660714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.660714 (E_RNA) where: Base-Base interactions energy: -257.473 where: short stacking energy: -102.219 Base-Backbone interact. energy: -0.523 local terms energy: -121.665080 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -366.142709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.142709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.142709 (E_RNA) where: Base-Base interactions energy: -252.823 where: short stacking energy: -95.397 Base-Backbone interact. energy: -0.292 local terms energy: -113.027267 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -342.391162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.391162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.391162 (E_RNA) where: Base-Base interactions energy: -229.918 where: short stacking energy: -99.233 Base-Backbone interact. energy: -0.782 local terms energy: -111.691622 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -16.979 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: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -350.160470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.160470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.160470 (E_RNA) where: Base-Base interactions energy: -234.374 where: short stacking energy: -108.116 Base-Backbone interact. energy: -1.185 local terms energy: -114.600903 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -18.364 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: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -328.178368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.178368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.178368 (E_RNA) where: Base-Base interactions energy: -223.372 where: short stacking energy: -101.125 Base-Backbone interact. energy: -0.997 local terms energy: -103.809738 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -270.790693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.790693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.790693 (E_RNA) where: Base-Base interactions energy: -165.304 where: short stacking energy: -87.706 Base-Backbone interact. energy: -0.091 local terms energy: -105.395987 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -24.295 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: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -251.209429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.209429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.209429 (E_RNA) where: Base-Base interactions energy: -152.237 where: short stacking energy: -77.928 Base-Backbone interact. energy: -0.089 local terms energy: -98.883551 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -16.648 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -252.384105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.384105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.384105 (E_RNA) where: Base-Base interactions energy: -159.607 where: short stacking energy: -65.949 Base-Backbone interact. energy: -0.422 local terms energy: -92.355047 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -125.120496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.120496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.120496 (E_RNA) where: Base-Base interactions energy: -48.015 where: short stacking energy: -45.886 Base-Backbone interact. energy: -0.230 local terms energy: -76.876230 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -9.985 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: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -110.124147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.124147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.124147 (E_RNA) where: Base-Base interactions energy: -38.615 where: short stacking energy: -34.737 Base-Backbone interact. energy: -0.533 local terms energy: -70.976268 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: 1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -370.255676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.255676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.255676 (E_RNA) where: Base-Base interactions energy: -259.355 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.778 local terms energy: -110.122688 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -355.607363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.607363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.607363 (E_RNA) where: Base-Base interactions energy: -255.859 where: short stacking energy: -97.986 Base-Backbone interact. energy: -0.639 local terms energy: -99.109368 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -21.518 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: 231 Temperature: 1.000000 Total energy: -338.156376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.156376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.156376 (E_RNA) where: Base-Base interactions energy: -229.354 where: short stacking energy: -102.222 Base-Backbone interact. energy: -0.756 local terms energy: -108.046639 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -343.226128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.226128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.226128 (E_RNA) where: Base-Base interactions energy: -233.858 where: short stacking energy: -107.159 Base-Backbone interact. energy: -0.226 local terms energy: -109.141369 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -325.007029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.007029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.007029 (E_RNA) where: Base-Base interactions energy: -220.114 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.815 local terms energy: -104.078165 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -281.138654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.138654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.138654 (E_RNA) where: Base-Base interactions energy: -178.809 where: short stacking energy: -88.317 Base-Backbone interact. energy: 0.521 local terms energy: -102.850881 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -234.458673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.458673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.458673 (E_RNA) where: Base-Base interactions energy: -142.716 where: short stacking energy: -70.462 Base-Backbone interact. energy: -0.230 local terms energy: -91.513345 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -12.334 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -257.648662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.648662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.648662 (E_RNA) where: Base-Base interactions energy: -177.694 where: short stacking energy: -65.442 Base-Backbone interact. energy: -0.993 local terms energy: -78.961901 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -186.082282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.082282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.082282 (E_RNA) where: Base-Base interactions energy: -96.588 where: short stacking energy: -68.081 Base-Backbone interact. energy: -0.281 local terms energy: -89.213532 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -138.993068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.993068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.993068 (E_RNA) where: Base-Base interactions energy: -56.166 where: short stacking energy: -48.954 Base-Backbone interact. energy: -0.242 local terms energy: -82.584933 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -9.243 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: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -371.215191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.215191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.215191 (E_RNA) where: Base-Base interactions energy: -257.269 where: short stacking energy: -97.113 Base-Backbone interact. energy: -0.517 local terms energy: -113.428701 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -369.146329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.146329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.146329 (E_RNA) where: Base-Base interactions energy: -253.353 where: short stacking energy: -96.035 Base-Backbone interact. energy: -0.413 local terms energy: -115.380288 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -338.957635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.957635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.957635 (E_RNA) where: Base-Base interactions energy: -225.390 where: short stacking energy: -104.516 Base-Backbone interact. energy: -1.153 local terms energy: -112.414455 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -16.997 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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -328.779548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.779548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.779548 (E_RNA) where: Base-Base interactions energy: -220.222 where: short stacking energy: -96.383 Base-Backbone interact. energy: -0.705 local terms energy: -107.852521 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -327.481548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.481548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.481548 (E_RNA) where: Base-Base interactions energy: -224.105 where: short stacking energy: -103.599 Base-Backbone interact. energy: -0.992 local terms energy: -102.384246 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -24.779 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: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -277.484019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.484019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.484019 (E_RNA) where: Base-Base interactions energy: -182.702 where: short stacking energy: -92.499 Base-Backbone interact. energy: -0.586 local terms energy: -94.196218 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -21.673 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: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -277.643690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.643690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.643690 (E_RNA) where: Base-Base interactions energy: -201.126 where: short stacking energy: -81.241 Base-Backbone interact. energy: -0.958 local terms energy: -75.560002 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -232.489836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.489836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.489836 (E_RNA) where: Base-Base interactions energy: -146.061 where: short stacking energy: -82.505 Base-Backbone interact. energy: -0.319 local terms energy: -86.109640 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -16.061 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -163.669993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.669993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.669993 (E_RNA) where: Base-Base interactions energy: -88.915 where: short stacking energy: -62.814 Base-Backbone interact. energy: -0.133 local terms energy: -74.621410 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -106.181995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.181995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.181995 (E_RNA) where: Base-Base interactions energy: -28.756 where: short stacking energy: -25.249 Base-Backbone interact. energy: -0.160 local terms energy: -77.266803 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -4.546 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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -360.784868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.784868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.784868 (E_RNA) where: Base-Base interactions energy: -248.480 where: short stacking energy: -91.875 Base-Backbone interact. energy: -0.458 local terms energy: -111.846654 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -353.167425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.167425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.167425 (E_RNA) where: Base-Base interactions energy: -237.416 where: short stacking energy: -112.421 Base-Backbone interact. energy: -0.002 local terms energy: -115.749170 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -361.376219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.376219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.376219 (E_RNA) where: Base-Base interactions energy: -242.102 where: short stacking energy: -93.854 Base-Backbone interact. energy: -0.458 local terms energy: -118.816610 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -26.921 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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -333.565999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.565999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.565999 (E_RNA) where: Base-Base interactions energy: -224.368 where: short stacking energy: -102.748 Base-Backbone interact. energy: -0.256 local terms energy: -108.942242 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -15.559 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: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -312.930891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.930891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.930891 (E_RNA) where: Base-Base interactions energy: -205.291 where: short stacking energy: -83.664 Base-Backbone interact. energy: -0.097 local terms energy: -107.542488 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -293.344705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.344705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.344705 (E_RNA) where: Base-Base interactions energy: -198.988 where: short stacking energy: -83.023 Base-Backbone interact. energy: -1.017 local terms energy: -93.340414 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -18.214 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: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -257.097772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.097772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.097772 (E_RNA) where: Base-Base interactions energy: -170.925 where: short stacking energy: -89.337 Base-Backbone interact. energy: 1.096 local terms energy: -87.268916 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -21.399 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: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -217.762266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.762266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.762266 (E_RNA) where: Base-Base interactions energy: -125.510 where: short stacking energy: -68.125 Base-Backbone interact. energy: -0.203 local terms energy: -92.049205 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -3.291 tors. eta vs tors. theta energy: -18.631 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: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -141.835474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.835474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.835474 (E_RNA) where: Base-Base interactions energy: -53.338 where: short stacking energy: -50.773 Base-Backbone interact. energy: -0.135 local terms energy: -88.362346 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -16.011 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: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -118.656500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.656500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.656500 (E_RNA) where: Base-Base interactions energy: -47.038 where: short stacking energy: -33.359 Base-Backbone interact. energy: -0.636 local terms energy: -70.982983 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -364.851115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.851115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.851115 (E_RNA) where: Base-Base interactions energy: -248.379 where: short stacking energy: -116.341 Base-Backbone interact. energy: -0.334 local terms energy: -116.138158 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -369.597050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.597050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.597050 (E_RNA) where: Base-Base interactions energy: -250.999 where: short stacking energy: -93.416 Base-Backbone interact. energy: -0.135 local terms energy: -118.463079 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.296 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: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -360.967582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.967582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.967582 (E_RNA) where: Base-Base interactions energy: -248.064 where: short stacking energy: -105.927 Base-Backbone interact. energy: -1.555 local terms energy: -111.349408 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -334.886560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.886560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.886560 (E_RNA) where: Base-Base interactions energy: -225.745 where: short stacking energy: -100.695 Base-Backbone interact. energy: 0.621 local terms energy: -109.762564 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -30.192 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: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -327.388573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.388573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.388573 (E_RNA) where: Base-Base interactions energy: -222.675 where: short stacking energy: -102.518 Base-Backbone interact. energy: -0.167 local terms energy: -104.546531 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -262.082440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.082440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.082440 (E_RNA) where: Base-Base interactions energy: -170.934 where: short stacking energy: -76.006 Base-Backbone interact. energy: -0.231 local terms energy: -90.917252 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -13.364 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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -255.250206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.250206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.250206 (E_RNA) where: Base-Base interactions energy: -163.953 where: short stacking energy: -81.271 Base-Backbone interact. energy: 1.979 local terms energy: -93.277118 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -19.279 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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -215.172718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.172718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.172718 (E_RNA) where: Base-Base interactions energy: -143.547 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.094 local terms energy: -71.532355 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -132.564737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.564737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.564737 (E_RNA) where: Base-Base interactions energy: -49.064 where: short stacking energy: -49.064 Base-Backbone interact. energy: -0.049 local terms energy: -83.451765 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -110.650569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.650569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.650569 (E_RNA) where: Base-Base interactions energy: -39.333 where: short stacking energy: -37.721 Base-Backbone interact. energy: -0.342 local terms energy: -70.976062 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: 2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -354.170838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.170838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.170838 (E_RNA) where: Base-Base interactions energy: -241.923 where: short stacking energy: -108.072 Base-Backbone interact. energy: -0.309 local terms energy: -111.938982 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -372.053171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.053171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.053171 (E_RNA) where: Base-Base interactions energy: -259.876 where: short stacking energy: -107.786 Base-Backbone interact. energy: -0.187 local terms energy: -111.990370 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.073 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: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -347.115743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.115743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.115743 (E_RNA) where: Base-Base interactions energy: -244.176 where: short stacking energy: -90.124 Base-Backbone interact. energy: -0.163 local terms energy: -102.776735 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -331.346162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.346162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.346162 (E_RNA) where: Base-Base interactions energy: -223.843 where: short stacking energy: -97.288 Base-Backbone interact. energy: -0.397 local terms energy: -107.105591 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -321.449283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.449283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.449283 (E_RNA) where: Base-Base interactions energy: -215.961 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.013 local terms energy: -105.475872 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -24.513 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: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -275.297125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.297125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.297125 (E_RNA) where: Base-Base interactions energy: -180.942 where: short stacking energy: -82.746 Base-Backbone interact. energy: -0.122 local terms energy: -94.233110 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -20.364 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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -295.209024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.209024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.209024 (E_RNA) where: Base-Base interactions energy: -204.078 where: short stacking energy: -79.948 Base-Backbone interact. energy: -0.865 local terms energy: -90.266790 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -17.355 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: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -202.552143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.552143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.552143 (E_RNA) where: Base-Base interactions energy: -114.859 where: short stacking energy: -52.002 Base-Backbone interact. energy: -0.179 local terms energy: -87.513789 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -5.872 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: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -115.572653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.572653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.572653 (E_RNA) where: Base-Base interactions energy: -48.756 where: short stacking energy: -46.957 Base-Backbone interact. energy: -0.070 local terms energy: -66.747072 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -135.623831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.623831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.623831 (E_RNA) where: Base-Base interactions energy: -71.367 where: short stacking energy: -38.329 Base-Backbone interact. energy: -1.312 local terms energy: -62.944229 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: 2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -374.726985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.726985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.726985 (E_RNA) where: Base-Base interactions energy: -256.278 where: short stacking energy: -104.871 Base-Backbone interact. energy: -0.098 local terms energy: -118.350986 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -364.572299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.572299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.572299 (E_RNA) where: Base-Base interactions energy: -236.667 where: short stacking energy: -107.892 Base-Backbone interact. energy: -0.927 local terms energy: -126.977446 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -361.534594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.534594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.534594 (E_RNA) where: Base-Base interactions energy: -246.808 where: short stacking energy: -96.455 Base-Backbone interact. energy: -0.355 local terms energy: -114.372204 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -329.873509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.873509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.873509 (E_RNA) where: Base-Base interactions energy: -221.709 where: short stacking energy: -97.795 Base-Backbone interact. energy: 0.555 local terms energy: -108.719556 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -327.867137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.867137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.867137 (E_RNA) where: Base-Base interactions energy: -228.101 where: short stacking energy: -96.165 Base-Backbone interact. energy: -0.259 local terms energy: -99.507261 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -285.060952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.060952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.060952 (E_RNA) where: Base-Base interactions energy: -186.416 where: short stacking energy: -86.918 Base-Backbone interact. energy: 0.664 local terms energy: -99.308627 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -301.991450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.991450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.991450 (E_RNA) where: Base-Base interactions energy: -209.011 where: short stacking energy: -85.456 Base-Backbone interact. energy: -0.431 local terms energy: -92.548996 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -222.794233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.794233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.794233 (E_RNA) where: Base-Base interactions energy: -137.087 where: short stacking energy: -69.379 Base-Backbone interact. energy: -0.423 local terms energy: -85.283931 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -12.925 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -154.695680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.695680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.695680 (E_RNA) where: Base-Base interactions energy: -73.208 where: short stacking energy: -45.520 Base-Backbone interact. energy: -0.375 local terms energy: -81.112672 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -118.524215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.524215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.524215 (E_RNA) where: Base-Base interactions energy: -48.752 where: short stacking energy: -44.325 Base-Backbone interact. energy: -0.260 local terms energy: -69.512715 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -376.339720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.339720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.339720 (E_RNA) where: Base-Base interactions energy: -259.798 where: short stacking energy: -104.314 Base-Backbone interact. energy: -0.399 local terms energy: -116.142877 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -365.121522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.121522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.121522 (E_RNA) where: Base-Base interactions energy: -260.762 where: short stacking energy: -98.860 Base-Backbone interact. energy: -0.220 local terms energy: -104.139458 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -342.900594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.900594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.900594 (E_RNA) where: Base-Base interactions energy: -230.127 where: short stacking energy: -102.986 Base-Backbone interact. energy: -0.789 local terms energy: -111.984357 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -337.366385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.366385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.366385 (E_RNA) where: Base-Base interactions energy: -229.032 where: short stacking energy: -93.545 Base-Backbone interact. energy: -0.971 local terms energy: -107.363591 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -11.750 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -324.734543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.734543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.734543 (E_RNA) where: Base-Base interactions energy: -218.274 where: short stacking energy: -96.685 Base-Backbone interact. energy: -0.540 local terms energy: -105.920789 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -282.781951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.781951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.781951 (E_RNA) where: Base-Base interactions energy: -194.439 where: short stacking energy: -81.592 Base-Backbone interact. energy: 0.198 local terms energy: -88.540833 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -277.555151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.555151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.555151 (E_RNA) where: Base-Base interactions energy: -177.561 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.012 local terms energy: -99.982477 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -238.822577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.822577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.822577 (E_RNA) where: Base-Base interactions energy: -160.036 where: short stacking energy: -79.065 Base-Backbone interact. energy: 1.086 local terms energy: -79.873081 where: bonds (distance) C4'-P energy: -9.256 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -162.195073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.195073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.195073 (E_RNA) where: Base-Base interactions energy: -83.768 where: short stacking energy: -48.274 Base-Backbone interact. energy: -0.336 local terms energy: -78.091197 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -8.314 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: 237 Temperature: 1.350000 Total energy: -116.324181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.324181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.324181 (E_RNA) where: Base-Base interactions energy: -44.473 where: short stacking energy: -25.808 Base-Backbone interact. energy: -0.086 local terms energy: -71.765318 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -3.656 tors. eta vs tors. theta energy: -6.404 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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -376.797928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.797928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.797928 (E_RNA) where: Base-Base interactions energy: -260.401 where: short stacking energy: -105.206 Base-Backbone interact. energy: -0.683 local terms energy: -115.713923 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -16.592 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: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -364.188038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.188038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.188038 (E_RNA) where: Base-Base interactions energy: -253.073 where: short stacking energy: -101.096 Base-Backbone interact. energy: -0.204 local terms energy: -110.910381 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -13.856 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -355.117978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.117978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.117978 (E_RNA) where: Base-Base interactions energy: -241.508 where: short stacking energy: -112.122 Base-Backbone interact. energy: -0.284 local terms energy: -113.326077 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -31.833 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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -338.695679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.695679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.695679 (E_RNA) where: Base-Base interactions energy: -227.325 where: short stacking energy: -101.450 Base-Backbone interact. energy: 0.443 local terms energy: -111.813665 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -30.215 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -323.595964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.595964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.595964 (E_RNA) where: Base-Base interactions energy: -214.813 where: short stacking energy: -94.965 Base-Backbone interact. energy: -0.134 local terms energy: -108.649369 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -299.039649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.039649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.039649 (E_RNA) where: Base-Base interactions energy: -208.009 where: short stacking energy: -73.601 Base-Backbone interact. energy: -1.088 local terms energy: -89.942000 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -271.614466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.614466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.614466 (E_RNA) where: Base-Base interactions energy: -172.032 where: short stacking energy: -83.938 Base-Backbone interact. energy: -0.306 local terms energy: -99.276148 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -228.722973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.722973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.722973 (E_RNA) where: Base-Base interactions energy: -144.572 where: short stacking energy: -73.822 Base-Backbone interact. energy: -0.405 local terms energy: -83.746553 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -12.066 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -130.717102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.717102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.717102 (E_RNA) where: Base-Base interactions energy: -70.202 where: short stacking energy: -41.732 Base-Backbone interact. energy: -0.424 local terms energy: -60.091858 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -0.066 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: 238 Temperature: 1.350000 Total energy: -148.281684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.281684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.281684 (E_RNA) where: Base-Base interactions energy: -80.093 where: short stacking energy: -37.682 Base-Backbone interact. energy: -0.355 local terms energy: -67.834491 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: 3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -377.363436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.363436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.363436 (E_RNA) where: Base-Base interactions energy: -263.636 where: short stacking energy: -102.711 Base-Backbone interact. energy: 0.027 local terms energy: -113.754862 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -360.882983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.882983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.882983 (E_RNA) where: Base-Base interactions energy: -249.147 where: short stacking energy: -105.009 Base-Backbone interact. energy: -0.123 local terms energy: -111.613188 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -340.988734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.988734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.988734 (E_RNA) where: Base-Base interactions energy: -228.910 where: short stacking energy: -106.126 Base-Backbone interact. energy: -0.045 local terms energy: -112.033437 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -341.729645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.729645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.729645 (E_RNA) where: Base-Base interactions energy: -221.220 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.241 local terms energy: -120.268581 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -320.940806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.940806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.940806 (E_RNA) where: Base-Base interactions energy: -221.232 where: short stacking energy: -87.443 Base-Backbone interact. energy: 0.454 local terms energy: -100.162571 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -283.618309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.618309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.618309 (E_RNA) where: Base-Base interactions energy: -177.637 where: short stacking energy: -85.763 Base-Backbone interact. energy: -0.077 local terms energy: -105.904488 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -256.858425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.858425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.858425 (E_RNA) where: Base-Base interactions energy: -169.935 where: short stacking energy: -75.715 Base-Backbone interact. energy: -0.285 local terms energy: -86.638175 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -239.560514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.560514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.560514 (E_RNA) where: Base-Base interactions energy: -151.811 where: short stacking energy: -72.853 Base-Backbone interact. energy: -0.178 local terms energy: -87.570936 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -18.636 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: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -129.658414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.658414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.658414 (E_RNA) where: Base-Base interactions energy: -61.730 where: short stacking energy: -36.136 Base-Backbone interact. energy: -0.250 local terms energy: -67.677627 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: 2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -153.018827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.018827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.018827 (E_RNA) where: Base-Base interactions energy: -79.808 where: short stacking energy: -55.712 Base-Backbone interact. energy: -0.923 local terms energy: -72.288439 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -9.776 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -370.634474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.634474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.634474 (E_RNA) where: Base-Base interactions energy: -252.752 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.123 local terms energy: -117.759089 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -360.432577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.432577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.432577 (E_RNA) where: Base-Base interactions energy: -249.194 where: short stacking energy: -97.086 Base-Backbone interact. energy: 0.009 local terms energy: -111.247193 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -328.892856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.892856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.892856 (E_RNA) where: Base-Base interactions energy: -216.392 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.065 local terms energy: -112.435788 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -347.393137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.393137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.393137 (E_RNA) where: Base-Base interactions energy: -236.973 where: short stacking energy: -103.087 Base-Backbone interact. energy: 1.225 local terms energy: -111.644904 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -31.957 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -325.643820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.643820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.643820 (E_RNA) where: Base-Base interactions energy: -220.116 where: short stacking energy: -97.287 Base-Backbone interact. energy: -0.131 local terms energy: -105.396810 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -272.715381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.715381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.715381 (E_RNA) where: Base-Base interactions energy: -182.012 where: short stacking energy: -81.237 Base-Backbone interact. energy: -0.841 local terms energy: -89.862955 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -14.244 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: 240 Temperature: 1.200000 Total energy: -262.914470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.914470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.914470 (E_RNA) where: Base-Base interactions energy: -174.375 where: short stacking energy: -77.311 Base-Backbone interact. energy: -1.315 local terms energy: -87.224404 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -9.910 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -16.541 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -232.805647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.805647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.805647 (E_RNA) where: Base-Base interactions energy: -153.696 where: short stacking energy: -67.961 Base-Backbone interact. energy: 1.598 local terms energy: -80.707615 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -157.473153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.473153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.473153 (E_RNA) where: Base-Base interactions energy: -86.541 where: short stacking energy: -51.018 Base-Backbone interact. energy: -0.291 local terms energy: -70.640978 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -10.211 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -108.575050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.575050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.575050 (E_RNA) where: Base-Base interactions energy: -36.805 where: short stacking energy: -36.805 Base-Backbone interact. energy: -0.205 local terms energy: -71.565201 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -5.231 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: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -377.309627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.309627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.309627 (E_RNA) where: Base-Base interactions energy: -257.220 where: short stacking energy: -96.025 Base-Backbone interact. energy: -0.311 local terms energy: -119.778192 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -18.569 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: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -360.843817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.843817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.843817 (E_RNA) where: Base-Base interactions energy: -252.320 where: short stacking energy: -100.150 Base-Backbone interact. energy: -0.109 local terms energy: -108.415016 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -348.285959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.285959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.285959 (E_RNA) where: Base-Base interactions energy: -232.855 where: short stacking energy: -110.687 Base-Backbone interact. energy: -0.025 local terms energy: -115.406291 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -28.112 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: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -340.770267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.770267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.770267 (E_RNA) where: Base-Base interactions energy: -220.032 where: short stacking energy: -99.351 Base-Backbone interact. energy: 0.524 local terms energy: -121.262153 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -326.431427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.431427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.431427 (E_RNA) where: Base-Base interactions energy: -212.039 where: short stacking energy: -93.422 Base-Backbone interact. energy: -0.214 local terms energy: -114.178920 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -306.381834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.381834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.381834 (E_RNA) where: Base-Base interactions energy: -208.533 where: short stacking energy: -95.404 Base-Backbone interact. energy: -0.066 local terms energy: -97.783273 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -281.731358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.731358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.731358 (E_RNA) where: Base-Base interactions energy: -182.340 where: short stacking energy: -77.895 Base-Backbone interact. energy: -0.240 local terms energy: -99.150615 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -220.325355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.325355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.325355 (E_RNA) where: Base-Base interactions energy: -142.338 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.218 local terms energy: -77.769256 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -8.015 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -146.796108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.796108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.796108 (E_RNA) where: Base-Base interactions energy: -60.969 where: short stacking energy: -33.754 Base-Backbone interact. energy: -0.130 local terms energy: -85.696832 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -114.867288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.867288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.867288 (E_RNA) where: Base-Base interactions energy: -55.398 where: short stacking energy: -39.270 Base-Backbone interact. energy: 1.540 local terms energy: -61.009368 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -376.154012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.154012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.154012 (E_RNA) where: Base-Base interactions energy: -261.058 where: short stacking energy: -100.130 Base-Backbone interact. energy: -0.292 local terms energy: -114.804087 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -17.570 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: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -372.068777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.068777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.068777 (E_RNA) where: Base-Base interactions energy: -258.580 where: short stacking energy: -93.961 Base-Backbone interact. energy: -0.219 local terms energy: -113.270099 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -334.605124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.605124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.605124 (E_RNA) where: Base-Base interactions energy: -226.974 where: short stacking energy: -102.879 Base-Backbone interact. energy: -0.117 local terms energy: -107.514242 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -337.830666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.830666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.830666 (E_RNA) where: Base-Base interactions energy: -222.585 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.068 local terms energy: -115.178102 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -318.374920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.374920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.374920 (E_RNA) where: Base-Base interactions energy: -215.261 where: short stacking energy: -98.119 Base-Backbone interact. energy: -0.894 local terms energy: -102.220120 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -292.216963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.216963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.216963 (E_RNA) where: Base-Base interactions energy: -204.669 where: short stacking energy: -74.664 Base-Backbone interact. energy: -0.741 local terms energy: -86.806848 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -11.075 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: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -268.644357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.644357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.644357 (E_RNA) where: Base-Base interactions energy: -169.655 where: short stacking energy: -80.537 Base-Backbone interact. energy: -0.181 local terms energy: -98.808734 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -242.364456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.364456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.364456 (E_RNA) where: Base-Base interactions energy: -146.771 where: short stacking energy: -75.850 Base-Backbone interact. energy: 0.223 local terms energy: -95.816024 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -153.827641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.827641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.827641 (E_RNA) where: Base-Base interactions energy: -76.213 where: short stacking energy: -47.811 Base-Backbone interact. energy: -0.528 local terms energy: -77.086468 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -116.865770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.865770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.865770 (E_RNA) where: Base-Base interactions energy: -47.821 where: short stacking energy: -46.306 Base-Backbone interact. energy: -0.207 local terms energy: -68.838345 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -5.568 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: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -380.412451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.412451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.412451 (E_RNA) where: Base-Base interactions energy: -254.375 where: short stacking energy: -107.927 Base-Backbone interact. energy: -0.889 local terms energy: -125.148044 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -375.512626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.512626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.512626 (E_RNA) where: Base-Base interactions energy: -257.902 where: short stacking energy: -104.302 Base-Backbone interact. energy: -0.344 local terms energy: -117.266746 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -30.317 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: 243 Temperature: 1.000000 Total energy: -338.481428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.481428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.481428 (E_RNA) where: Base-Base interactions energy: -221.698 where: short stacking energy: -100.189 Base-Backbone interact. energy: -0.869 local terms energy: -115.914334 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -339.556993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.556993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.556993 (E_RNA) where: Base-Base interactions energy: -234.021 where: short stacking energy: -105.847 Base-Backbone interact. energy: -0.146 local terms energy: -105.389628 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -308.831047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.831047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.831047 (E_RNA) where: Base-Base interactions energy: -206.857 where: short stacking energy: -94.162 Base-Backbone interact. energy: -0.135 local terms energy: -101.839284 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -308.451276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.451276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.451276 (E_RNA) where: Base-Base interactions energy: -220.895 where: short stacking energy: -85.262 Base-Backbone interact. energy: -0.244 local terms energy: -87.312941 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -15.648 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: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -260.916498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.916498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.916498 (E_RNA) where: Base-Base interactions energy: -167.206 where: short stacking energy: -83.180 Base-Backbone interact. energy: -0.079 local terms energy: -93.631216 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -13.475 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: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -286.129373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.129373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.129373 (E_RNA) where: Base-Base interactions energy: -196.605 where: short stacking energy: -79.893 Base-Backbone interact. energy: -0.220 local terms energy: -89.304171 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -173.896145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.896145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.896145 (E_RNA) where: Base-Base interactions energy: -96.170 where: short stacking energy: -62.180 Base-Backbone interact. energy: 0.133 local terms energy: -77.858389 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -122.761122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.761122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.761122 (E_RNA) where: Base-Base interactions energy: -56.006 where: short stacking energy: -32.034 Base-Backbone interact. energy: -0.500 local terms energy: -66.255282 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: 1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -384.381273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.381273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.381273 (E_RNA) where: Base-Base interactions energy: -265.885 where: short stacking energy: -109.180 Base-Backbone interact. energy: 0.146 local terms energy: -118.641801 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -31.749 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: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -359.845528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.845528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.845528 (E_RNA) where: Base-Base interactions energy: -249.405 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.205 local terms energy: -110.236430 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -21.972 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: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -335.017726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.017726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.017726 (E_RNA) where: Base-Base interactions energy: -224.834 where: short stacking energy: -98.126 Base-Backbone interact. energy: 0.270 local terms energy: -110.453558 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -16.962 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: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -337.165728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.165728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.165728 (E_RNA) where: Base-Base interactions energy: -233.190 where: short stacking energy: -107.553 Base-Backbone interact. energy: -0.034 local terms energy: -103.941464 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -319.146722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.146722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.146722 (E_RNA) where: Base-Base interactions energy: -210.906 where: short stacking energy: -70.129 Base-Backbone interact. energy: -0.470 local terms energy: -107.770015 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -311.972356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.972356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.972356 (E_RNA) where: Base-Base interactions energy: -211.949 where: short stacking energy: -86.867 Base-Backbone interact. energy: -1.065 local terms energy: -98.958108 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -300.865426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.865426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.865426 (E_RNA) where: Base-Base interactions energy: -207.911 where: short stacking energy: -90.046 Base-Backbone interact. energy: -0.532 local terms energy: -92.421927 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -230.759715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.759715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.759715 (E_RNA) where: Base-Base interactions energy: -156.495 where: short stacking energy: -70.672 Base-Backbone interact. energy: -0.456 local terms energy: -73.808461 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -176.395136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.395136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.395136 (E_RNA) where: Base-Base interactions energy: -99.037 where: short stacking energy: -45.512 Base-Backbone interact. energy: -0.018 local terms energy: -77.339487 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -6.876 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: 244 Temperature: 1.350000 Total energy: -149.199863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.199863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.199863 (E_RNA) where: Base-Base interactions energy: -79.598 where: short stacking energy: -38.128 Base-Backbone interact. energy: -0.529 local terms energy: -69.072884 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -0.187 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: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -392.723148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.723148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.723148 (E_RNA) where: Base-Base interactions energy: -270.402 where: short stacking energy: -108.672 Base-Backbone interact. energy: -0.462 local terms energy: -121.859865 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -18.207 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -355.072526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.072526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.072526 (E_RNA) where: Base-Base interactions energy: -227.079 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.685 local terms energy: -127.308632 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -34.399 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -361.063885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.063885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.063885 (E_RNA) where: Base-Base interactions energy: -259.888 where: short stacking energy: -100.013 Base-Backbone interact. energy: -0.660 local terms energy: -100.515074 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -11.807 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: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -341.927736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.927736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.927736 (E_RNA) where: Base-Base interactions energy: -227.866 where: short stacking energy: -102.315 Base-Backbone interact. energy: -0.284 local terms energy: -113.777084 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -304.662542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.662542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.662542 (E_RNA) where: Base-Base interactions energy: -209.273 where: short stacking energy: -88.324 Base-Backbone interact. energy: -1.227 local terms energy: -94.162936 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -12.554 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: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -310.837102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.837102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.837102 (E_RNA) where: Base-Base interactions energy: -212.722 where: short stacking energy: -96.717 Base-Backbone interact. energy: -0.738 local terms energy: -97.377272 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -321.753786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.753786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.753786 (E_RNA) where: Base-Base interactions energy: -221.562 where: short stacking energy: -103.028 Base-Backbone interact. energy: -0.079 local terms energy: -100.112767 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -9.704 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: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -233.570047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.570047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.570047 (E_RNA) where: Base-Base interactions energy: -139.196 where: short stacking energy: -82.813 Base-Backbone interact. energy: -0.419 local terms energy: -93.954909 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -22.205 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: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -157.428292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.428292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.428292 (E_RNA) where: Base-Base interactions energy: -88.186 where: short stacking energy: -39.959 Base-Backbone interact. energy: -0.407 local terms energy: -68.835267 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -171.605279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.605279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.605279 (E_RNA) where: Base-Base interactions energy: -104.968 where: short stacking energy: -55.331 Base-Backbone interact. energy: -0.883 local terms energy: -65.753451 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -4.224 tors. eta vs tors. theta energy: -7.925 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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -393.272769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.272769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.272769 (E_RNA) where: Base-Base interactions energy: -269.015 where: short stacking energy: -113.627 Base-Backbone interact. energy: -1.359 local terms energy: -122.898235 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -360.083917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.083917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.083917 (E_RNA) where: Base-Base interactions energy: -235.443 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.021 local terms energy: -124.619862 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -348.220673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.220673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.220673 (E_RNA) where: Base-Base interactions energy: -233.847 where: short stacking energy: -102.567 Base-Backbone interact. energy: -1.535 local terms energy: -112.839378 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -355.413740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.413740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.413740 (E_RNA) where: Base-Base interactions energy: -249.390 where: short stacking energy: -94.330 Base-Backbone interact. energy: -0.461 local terms energy: -105.562495 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -21.287 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: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -316.449985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.449985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.449985 (E_RNA) where: Base-Base interactions energy: -212.164 where: short stacking energy: -95.965 Base-Backbone interact. energy: 0.361 local terms energy: -104.646877 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -301.116880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.116880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.116880 (E_RNA) where: Base-Base interactions energy: -212.517 where: short stacking energy: -80.531 Base-Backbone interact. energy: -0.701 local terms energy: -87.898717 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -281.642070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.642070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.642070 (E_RNA) where: Base-Base interactions energy: -186.132 where: short stacking energy: -80.304 Base-Backbone interact. energy: -1.139 local terms energy: -94.371143 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -235.167982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.167982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.167982 (E_RNA) where: Base-Base interactions energy: -140.581 where: short stacking energy: -72.623 Base-Backbone interact. energy: -0.198 local terms energy: -94.389448 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -183.351986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.351986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.351986 (E_RNA) where: Base-Base interactions energy: -106.160 where: short stacking energy: -48.787 Base-Backbone interact. energy: -0.138 local terms energy: -77.053255 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -128.821856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.821856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.821856 (E_RNA) where: Base-Base interactions energy: -51.148 where: short stacking energy: -46.497 Base-Backbone interact. energy: -0.218 local terms energy: -77.455120 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -386.451721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.451721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.451721 (E_RNA) where: Base-Base interactions energy: -274.594 where: short stacking energy: -109.170 Base-Backbone interact. energy: -0.732 local terms energy: -111.125992 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -31.127 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -361.373011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.373011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.373011 (E_RNA) where: Base-Base interactions energy: -240.069 where: short stacking energy: -115.991 Base-Backbone interact. energy: 1.689 local terms energy: -122.993171 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -341.938075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.938075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.938075 (E_RNA) where: Base-Base interactions energy: -228.955 where: short stacking energy: -108.816 Base-Backbone interact. energy: -0.892 local terms energy: -112.090755 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -17.206 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: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -348.329183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.329183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.329183 (E_RNA) where: Base-Base interactions energy: -242.478 where: short stacking energy: -91.950 Base-Backbone interact. energy: 0.553 local terms energy: -106.404909 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -323.695510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.695510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.695510 (E_RNA) where: Base-Base interactions energy: -219.713 where: short stacking energy: -103.160 Base-Backbone interact. energy: -0.319 local terms energy: -103.663555 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -306.056344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.056344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.056344 (E_RNA) where: Base-Base interactions energy: -202.333 where: short stacking energy: -77.286 Base-Backbone interact. energy: -1.700 local terms energy: -102.023718 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -20.915 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -280.060896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.060896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.060896 (E_RNA) where: Base-Base interactions energy: -178.208 where: short stacking energy: -75.426 Base-Backbone interact. energy: -0.696 local terms energy: -101.156505 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -217.752311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.752311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.752311 (E_RNA) where: Base-Base interactions energy: -134.466 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.147 local terms energy: -83.139559 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -189.603030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.603030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.603030 (E_RNA) where: Base-Base interactions energy: -113.145 where: short stacking energy: -53.003 Base-Backbone interact. energy: -0.115 local terms energy: -76.342763 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -6.188 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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -120.004541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.004541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.004541 (E_RNA) where: Base-Base interactions energy: -47.853 where: short stacking energy: -42.150 Base-Backbone interact. energy: 0.335 local terms energy: -72.487313 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -5.361 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: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -387.941686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.941686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.941686 (E_RNA) where: Base-Base interactions energy: -264.586 where: short stacking energy: -106.758 Base-Backbone interact. energy: -1.615 local terms energy: -121.741344 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -362.437272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.437272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.437272 (E_RNA) where: Base-Base interactions energy: -244.562 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.004 local terms energy: -117.871430 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -33.588 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: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -368.357053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.357053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.357053 (E_RNA) where: Base-Base interactions energy: -259.580 where: short stacking energy: -102.536 Base-Backbone interact. energy: 0.636 local terms energy: -109.413236 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -334.351452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.351452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.351452 (E_RNA) where: Base-Base interactions energy: -228.150 where: short stacking energy: -108.790 Base-Backbone interact. energy: 0.195 local terms energy: -106.396070 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -14.365 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: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -316.264230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.264230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.264230 (E_RNA) where: Base-Base interactions energy: -209.596 where: short stacking energy: -95.961 Base-Backbone interact. energy: -0.306 local terms energy: -106.362446 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -296.945129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.945129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.945129 (E_RNA) where: Base-Base interactions energy: -201.330 where: short stacking energy: -79.131 Base-Backbone interact. energy: -1.423 local terms energy: -94.191800 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -14.859 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -291.851235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.851235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.851235 (E_RNA) where: Base-Base interactions energy: -196.463 where: short stacking energy: -91.545 Base-Backbone interact. energy: -0.553 local terms energy: -94.834507 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -224.398480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.398480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.398480 (E_RNA) where: Base-Base interactions energy: -142.516 where: short stacking energy: -62.544 Base-Backbone interact. energy: -1.627 local terms energy: -80.255746 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -132.421903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.421903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.421903 (E_RNA) where: Base-Base interactions energy: -55.280 where: short stacking energy: -53.313 Base-Backbone interact. energy: -0.179 local terms energy: -76.963418 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -180.385674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.385674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.385674 (E_RNA) where: Base-Base interactions energy: -104.322 where: short stacking energy: -47.488 Base-Backbone interact. energy: -0.312 local terms energy: -75.751651 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -389.605877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.605877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.605877 (E_RNA) where: Base-Base interactions energy: -274.419 where: short stacking energy: -108.444 Base-Backbone interact. energy: -0.708 local terms energy: -114.479180 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -370.501896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.501896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.501896 (E_RNA) where: Base-Base interactions energy: -261.485 where: short stacking energy: -104.588 Base-Backbone interact. energy: -0.341 local terms energy: -108.676340 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -25.066 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -345.541289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.541289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.541289 (E_RNA) where: Base-Base interactions energy: -228.418 where: short stacking energy: -106.471 Base-Backbone interact. energy: -0.217 local terms energy: -116.905976 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -330.694626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.694626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.694626 (E_RNA) where: Base-Base interactions energy: -219.586 where: short stacking energy: -102.023 Base-Backbone interact. energy: 0.021 local terms energy: -111.129148 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -29.017 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: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -335.310878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.310878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.310878 (E_RNA) where: Base-Base interactions energy: -231.906 where: short stacking energy: -102.117 Base-Backbone interact. energy: -0.233 local terms energy: -103.171495 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -9.908 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: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -327.989958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.989958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.989958 (E_RNA) where: Base-Base interactions energy: -223.182 where: short stacking energy: -106.224 Base-Backbone interact. energy: -0.106 local terms energy: -104.701978 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -30.178 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: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -291.044025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.044025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.044025 (E_RNA) where: Base-Base interactions energy: -202.622 where: short stacking energy: -70.456 Base-Backbone interact. energy: 0.184 local terms energy: -88.605152 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -234.159751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.159751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.159751 (E_RNA) where: Base-Base interactions energy: -152.508 where: short stacking energy: -66.335 Base-Backbone interact. energy: 0.652 local terms energy: -82.303370 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -7.756 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -117.264042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.264042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.264042 (E_RNA) where: Base-Base interactions energy: -48.882 where: short stacking energy: -22.037 Base-Backbone interact. energy: -1.030 local terms energy: -67.352259 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: 8.274 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: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -175.704537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.704537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.704537 (E_RNA) where: Base-Base interactions energy: -100.721 where: short stacking energy: -52.366 Base-Backbone interact. energy: -0.761 local terms energy: -74.222464 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -382.919221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.919221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.919221 (E_RNA) where: Base-Base interactions energy: -273.165 where: short stacking energy: -111.714 Base-Backbone interact. energy: 0.071 local terms energy: -109.825265 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -25.297 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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -383.570615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.570615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.570615 (E_RNA) where: Base-Base interactions energy: -259.769 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.634 local terms energy: -123.167762 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -31.972 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: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -341.957128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.957128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.957128 (E_RNA) where: Base-Base interactions energy: -227.699 where: short stacking energy: -103.139 Base-Backbone interact. energy: -0.029 local terms energy: -114.229363 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -31.317 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -344.256952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.256952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.256952 (E_RNA) where: Base-Base interactions energy: -235.827 where: short stacking energy: -104.222 Base-Backbone interact. energy: 0.343 local terms energy: -108.773825 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -13.606 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: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -328.925979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.925979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.925979 (E_RNA) where: Base-Base interactions energy: -227.036 where: short stacking energy: -99.553 Base-Backbone interact. energy: -0.748 local terms energy: -101.142804 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -13.686 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -331.773163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.773163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.773163 (E_RNA) where: Base-Base interactions energy: -225.477 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.291 local terms energy: -106.004693 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -224.910200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.910200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.910200 (E_RNA) where: Base-Base interactions energy: -145.354 where: short stacking energy: -84.532 Base-Backbone interact. energy: 0.136 local terms energy: -79.691925 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -3.451 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -269.156847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.156847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.156847 (E_RNA) where: Base-Base interactions energy: -190.080 where: short stacking energy: -76.890 Base-Backbone interact. energy: 3.937 local terms energy: -83.013589 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -128.737804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.737804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.737804 (E_RNA) where: Base-Base interactions energy: -62.974 where: short stacking energy: -43.652 Base-Backbone interact. energy: -0.015 local terms energy: -65.748489 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -0.991 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: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -114.484634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.484634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.484634 (E_RNA) where: Base-Base interactions energy: -42.098 where: short stacking energy: -27.552 Base-Backbone interact. energy: -0.605 local terms energy: -71.781249 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -374.687554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.687554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.687554 (E_RNA) where: Base-Base interactions energy: -261.664 where: short stacking energy: -101.102 Base-Backbone interact. energy: 3.127 local terms energy: -116.151230 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -385.782560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.782560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.782560 (E_RNA) where: Base-Base interactions energy: -270.387 where: short stacking energy: -108.828 Base-Backbone interact. energy: -0.409 local terms energy: -114.986676 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -29.385 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: 251 Temperature: 1.000000 Total energy: -338.062858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.062858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.062858 (E_RNA) where: Base-Base interactions energy: -227.293 where: short stacking energy: -103.287 Base-Backbone interact. energy: -2.142 local terms energy: -108.627433 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -18.594 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: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -341.526731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.526731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.526731 (E_RNA) where: Base-Base interactions energy: -232.599 where: short stacking energy: -102.966 Base-Backbone interact. energy: -0.500 local terms energy: -108.427491 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -324.413149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.413149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.413149 (E_RNA) where: Base-Base interactions energy: -215.249 where: short stacking energy: -91.446 Base-Backbone interact. energy: -0.062 local terms energy: -109.102240 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -325.919861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.919861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.919861 (E_RNA) where: Base-Base interactions energy: -221.918 where: short stacking energy: -99.503 Base-Backbone interact. energy: 0.030 local terms energy: -104.031216 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -237.316917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.316917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.316917 (E_RNA) where: Base-Base interactions energy: -140.039 where: short stacking energy: -74.872 Base-Backbone interact. energy: -0.734 local terms energy: -96.543562 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -285.302252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.302252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.302252 (E_RNA) where: Base-Base interactions energy: -191.887 where: short stacking energy: -66.375 Base-Backbone interact. energy: 0.048 local terms energy: -93.463280 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -16.100 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: 251 Temperature: 1.300000 Total energy: -133.134713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.134713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.134713 (E_RNA) where: Base-Base interactions energy: -50.249 where: short stacking energy: -50.176 Base-Backbone interact. energy: -0.019 local terms energy: -82.866377 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -117.622357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.622357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.622357 (E_RNA) where: Base-Base interactions energy: -35.797 where: short stacking energy: -28.248 Base-Backbone interact. energy: -1.415 local terms energy: -80.410415 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -377.014516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.014516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.014516 (E_RNA) where: Base-Base interactions energy: -259.492 where: short stacking energy: -100.103 Base-Backbone interact. energy: -0.362 local terms energy: -117.160263 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -381.093322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.093322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.093322 (E_RNA) where: Base-Base interactions energy: -270.672 where: short stacking energy: -105.712 Base-Backbone interact. energy: -0.647 local terms energy: -109.774094 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -344.195827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.195827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.195827 (E_RNA) where: Base-Base interactions energy: -233.121 where: short stacking energy: -113.607 Base-Backbone interact. energy: 0.365 local terms energy: -111.439443 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -328.610438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.610438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.610438 (E_RNA) where: Base-Base interactions energy: -224.518 where: short stacking energy: -94.258 Base-Backbone interact. energy: 0.231 local terms energy: -104.323355 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -331.518455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.518455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.518455 (E_RNA) where: Base-Base interactions energy: -216.192 where: short stacking energy: -94.152 Base-Backbone interact. energy: -0.044 local terms energy: -115.282457 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -312.076167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.076167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.076167 (E_RNA) where: Base-Base interactions energy: -195.848 where: short stacking energy: -86.538 Base-Backbone interact. energy: -0.261 local terms energy: -115.967249 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -15.660 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: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -278.472579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.472579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.472579 (E_RNA) where: Base-Base interactions energy: -185.112 where: short stacking energy: -82.031 Base-Backbone interact. energy: -0.564 local terms energy: -92.796115 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -12.282 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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -253.022820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.022820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.022820 (E_RNA) where: Base-Base interactions energy: -158.749 where: short stacking energy: -75.595 Base-Backbone interact. energy: -0.078 local terms energy: -94.196051 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -174.116954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.116954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.116954 (E_RNA) where: Base-Base interactions energy: -104.917 where: short stacking energy: -61.562 Base-Backbone interact. energy: 0.007 local terms energy: -69.207517 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -112.890651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.890651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.890651 (E_RNA) where: Base-Base interactions energy: -52.252 where: short stacking energy: -48.716 Base-Backbone interact. energy: -1.308 local terms energy: -59.330343 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -4.010 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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -375.767775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.767775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.767775 (E_RNA) where: Base-Base interactions energy: -267.801 where: short stacking energy: -95.931 Base-Backbone interact. energy: 1.377 local terms energy: -109.344099 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -380.405828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.405828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.405828 (E_RNA) where: Base-Base interactions energy: -266.369 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.704 local terms energy: -113.333199 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -334.136441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.136441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.136441 (E_RNA) where: Base-Base interactions energy: -222.567 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.206 local terms energy: -111.363847 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -330.927425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.927425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.927425 (E_RNA) where: Base-Base interactions energy: -212.505 where: short stacking energy: -100.594 Base-Backbone interact. energy: -0.051 local terms energy: -118.371082 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -317.137108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.137108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.137108 (E_RNA) where: Base-Base interactions energy: -211.151 where: short stacking energy: -92.645 Base-Backbone interact. energy: -0.516 local terms energy: -105.469416 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -303.170000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.170000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.170000 (E_RNA) where: Base-Base interactions energy: -196.880 where: short stacking energy: -86.884 Base-Backbone interact. energy: -0.062 local terms energy: -106.227992 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -272.046678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.046678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.046678 (E_RNA) where: Base-Base interactions energy: -195.657 where: short stacking energy: -59.871 Base-Backbone interact. energy: -0.280 local terms energy: -76.109780 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -264.573401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.573401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.573401 (E_RNA) where: Base-Base interactions energy: -176.507 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.239 local terms energy: -87.827561 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -9.320 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: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -181.276027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.276027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.276027 (E_RNA) where: Base-Base interactions energy: -92.141 where: short stacking energy: -51.181 Base-Backbone interact. energy: -0.414 local terms energy: -88.720801 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -115.460484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.460484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.460484 (E_RNA) where: Base-Base interactions energy: -38.456 where: short stacking energy: -35.947 Base-Backbone interact. energy: -0.610 local terms energy: -76.394587 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -381.974187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.974187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.974187 (E_RNA) where: Base-Base interactions energy: -272.020 where: short stacking energy: -108.418 Base-Backbone interact. energy: 1.711 local terms energy: -111.665866 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -25.212 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: 254 Temperature: 0.950000 Total energy: -385.433635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.433635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.433635 (E_RNA) where: Base-Base interactions energy: -266.219 where: short stacking energy: -104.403 Base-Backbone interact. energy: 0.142 local terms energy: -119.355984 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -349.956341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.956341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.956341 (E_RNA) where: Base-Base interactions energy: -229.091 where: short stacking energy: -98.901 Base-Backbone interact. energy: 0.056 local terms energy: -120.922101 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -342.256147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.256147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.256147 (E_RNA) where: Base-Base interactions energy: -233.649 where: short stacking energy: -104.889 Base-Backbone interact. energy: -3.199 local terms energy: -105.408855 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -27.023 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: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -304.866628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.866628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.866628 (E_RNA) where: Base-Base interactions energy: -205.514 where: short stacking energy: -85.544 Base-Backbone interact. energy: -0.278 local terms energy: -99.074295 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -320.880837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.880837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.880837 (E_RNA) where: Base-Base interactions energy: -225.236 where: short stacking energy: -97.086 Base-Backbone interact. energy: -0.666 local terms energy: -94.978830 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -303.521757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.521757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.521757 (E_RNA) where: Base-Base interactions energy: -208.963 where: short stacking energy: -76.193 Base-Backbone interact. energy: -0.613 local terms energy: -93.946033 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -20.824 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: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -230.527064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.527064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.527064 (E_RNA) where: Base-Base interactions energy: -137.858 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.098 local terms energy: -92.570934 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -173.547658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.547658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.547658 (E_RNA) where: Base-Base interactions energy: -105.709 where: short stacking energy: -64.677 Base-Backbone interact. energy: -0.286 local terms energy: -67.552215 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -4.793 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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -122.142902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.142902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.142902 (E_RNA) where: Base-Base interactions energy: -51.609 where: short stacking energy: -36.483 Base-Backbone interact. energy: -0.694 local terms energy: -69.840599 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -388.382514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.382514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.382514 (E_RNA) where: Base-Base interactions energy: -274.442 where: short stacking energy: -109.408 Base-Backbone interact. energy: 2.012 local terms energy: -115.951922 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -386.524222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.524222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.524222 (E_RNA) where: Base-Base interactions energy: -269.022 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.875 local terms energy: -116.628073 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -13.039 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: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -336.283012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.283012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.283012 (E_RNA) where: Base-Base interactions energy: -218.959 where: short stacking energy: -97.613 Base-Backbone interact. energy: -0.842 local terms energy: -116.481593 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -324.184637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.184637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.184637 (E_RNA) where: Base-Base interactions energy: -213.690 where: short stacking energy: -97.684 Base-Backbone interact. energy: -0.378 local terms energy: -110.116522 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -12.736 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -335.896440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.896440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.896440 (E_RNA) where: Base-Base interactions energy: -222.505 where: short stacking energy: -105.655 Base-Backbone interact. energy: -0.027 local terms energy: -113.364294 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -310.728166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.728166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.728166 (E_RNA) where: Base-Base interactions energy: -212.359 where: short stacking energy: -73.061 Base-Backbone interact. energy: 0.952 local terms energy: -99.321079 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -301.039079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.039079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.039079 (E_RNA) where: Base-Base interactions energy: -200.085 where: short stacking energy: -80.565 Base-Backbone interact. energy: -0.180 local terms energy: -100.774878 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -254.036318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.036318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.036318 (E_RNA) where: Base-Base interactions energy: -147.533 where: short stacking energy: -66.694 Base-Backbone interact. energy: -0.057 local terms energy: -106.445658 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -166.884225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.884225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.884225 (E_RNA) where: Base-Base interactions energy: -84.741 where: short stacking energy: -50.575 Base-Backbone interact. energy: -0.130 local terms energy: -82.013299 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -5.633 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: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -115.583986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.583986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.583986 (E_RNA) where: Base-Base interactions energy: -43.135 where: short stacking energy: -37.914 Base-Backbone interact. energy: -0.101 local terms energy: -72.348248 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -7.758 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: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -394.480822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.480822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.480822 (E_RNA) where: Base-Base interactions energy: -272.512 where: short stacking energy: -107.661 Base-Backbone interact. energy: -0.320 local terms energy: -121.649030 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -382.685173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.685173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.685173 (E_RNA) where: Base-Base interactions energy: -267.929 where: short stacking energy: -104.948 Base-Backbone interact. energy: 0.978 local terms energy: -115.734317 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -20.240 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: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -337.209781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.209781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.209781 (E_RNA) where: Base-Base interactions energy: -224.353 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.186 local terms energy: -112.670309 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -337.346498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.346498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.346498 (E_RNA) where: Base-Base interactions energy: -223.917 where: short stacking energy: -102.821 Base-Backbone interact. energy: -0.106 local terms energy: -113.323218 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -305.018707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.018707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.018707 (E_RNA) where: Base-Base interactions energy: -214.364 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.996 local terms energy: -89.658387 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -18.504 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: 256 Temperature: 1.150000 Total energy: -307.308160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.308160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.308160 (E_RNA) where: Base-Base interactions energy: -208.137 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.110 local terms energy: -99.061232 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -19.333 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: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -270.596736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.596736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.596736 (E_RNA) where: Base-Base interactions energy: -159.201 where: short stacking energy: -85.035 Base-Backbone interact. energy: -0.225 local terms energy: -111.171392 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -300.907405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.907405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.907405 (E_RNA) where: Base-Base interactions energy: -203.106 where: short stacking energy: -90.611 Base-Backbone interact. energy: 0.001 local terms energy: -97.802149 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -127.502932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.502932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.502932 (E_RNA) where: Base-Base interactions energy: -68.506 where: short stacking energy: -41.852 Base-Backbone interact. energy: -0.090 local terms energy: -58.906646 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -176.219424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.219424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.219424 (E_RNA) where: Base-Base interactions energy: -104.811 where: short stacking energy: -53.374 Base-Backbone interact. energy: 1.070 local terms energy: -72.478544 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -389.666669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.666669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.666669 (E_RNA) where: Base-Base interactions energy: -272.361 where: short stacking energy: -111.190 Base-Backbone interact. energy: -0.114 local terms energy: -117.191207 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -370.713328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.713328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.713328 (E_RNA) where: Base-Base interactions energy: -256.803 where: short stacking energy: -98.759 Base-Backbone interact. energy: 1.266 local terms energy: -115.176113 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -23.626 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: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -341.163576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.163576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.163576 (E_RNA) where: Base-Base interactions energy: -229.457 where: short stacking energy: -99.941 Base-Backbone interact. energy: -0.218 local terms energy: -111.489296 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -341.013248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.013248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.013248 (E_RNA) where: Base-Base interactions energy: -230.422 where: short stacking energy: -102.284 Base-Backbone interact. energy: -0.523 local terms energy: -110.067858 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -318.633011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.633011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.633011 (E_RNA) where: Base-Base interactions energy: -216.819 where: short stacking energy: -84.235 Base-Backbone interact. energy: -0.319 local terms energy: -101.495003 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -21.009 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -317.742767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.742767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.742767 (E_RNA) where: Base-Base interactions energy: -211.178 where: short stacking energy: -89.271 Base-Backbone interact. energy: -1.567 local terms energy: -104.998029 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -20.580 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: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -272.105974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.105974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.105974 (E_RNA) where: Base-Base interactions energy: -176.962 where: short stacking energy: -84.129 Base-Backbone interact. energy: 0.065 local terms energy: -95.209335 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -317.390287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.390287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.390287 (E_RNA) where: Base-Base interactions energy: -214.292 where: short stacking energy: -94.483 Base-Backbone interact. energy: -0.083 local terms energy: -103.015338 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -9.862 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: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -134.671037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.671037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.671037 (E_RNA) where: Base-Base interactions energy: -56.116 where: short stacking energy: -50.977 Base-Backbone interact. energy: -0.168 local terms energy: -78.387553 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -7.190 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -140.367373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.367373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.367373 (E_RNA) where: Base-Base interactions energy: -76.586 where: short stacking energy: -46.066 Base-Backbone interact. energy: -0.426 local terms energy: -63.354821 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -1.607 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: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -388.259061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.259061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.259061 (E_RNA) where: Base-Base interactions energy: -272.881 where: short stacking energy: -106.987 Base-Backbone interact. energy: -0.147 local terms energy: -115.231567 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -379.467004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.467004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.467004 (E_RNA) where: Base-Base interactions energy: -263.574 where: short stacking energy: -111.775 Base-Backbone interact. energy: -0.876 local terms energy: -115.016125 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -12.016 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: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -340.215151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.215151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.215151 (E_RNA) where: Base-Base interactions energy: -240.275 where: short stacking energy: -111.961 Base-Backbone interact. energy: -0.373 local terms energy: -99.567518 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -337.946796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.946796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.946796 (E_RNA) where: Base-Base interactions energy: -232.703 where: short stacking energy: -101.382 Base-Backbone interact. energy: -0.219 local terms energy: -105.025286 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -304.122148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.122148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.122148 (E_RNA) where: Base-Base interactions energy: -197.873 where: short stacking energy: -81.842 Base-Backbone interact. energy: -1.570 local terms energy: -104.679076 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -303.158673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.158673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.158673 (E_RNA) where: Base-Base interactions energy: -206.220 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.241 local terms energy: -96.698063 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -300.209333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.209333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.209333 (E_RNA) where: Base-Base interactions energy: -199.726 where: short stacking energy: -85.827 Base-Backbone interact. energy: -0.327 local terms energy: -100.156924 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -248.242610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.242610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.242610 (E_RNA) where: Base-Base interactions energy: -154.857 where: short stacking energy: -72.485 Base-Backbone interact. energy: -0.516 local terms energy: -92.869832 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -13.743 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: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -116.645149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.645149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.645149 (E_RNA) where: Base-Base interactions energy: -45.124 where: short stacking energy: -38.852 Base-Backbone interact. energy: -0.089 local terms energy: -71.431937 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -7.698 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -4.825 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: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -132.526581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.526581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.526581 (E_RNA) where: Base-Base interactions energy: -57.745 where: short stacking energy: -57.745 Base-Backbone interact. energy: -0.117 local terms energy: -74.664284 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -10.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -374.483759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.483759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.483759 (E_RNA) where: Base-Base interactions energy: -262.581 where: short stacking energy: -105.128 Base-Backbone interact. energy: -0.192 local terms energy: -111.710259 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -28.494 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: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -380.652058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.652058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.652058 (E_RNA) where: Base-Base interactions energy: -266.960 where: short stacking energy: -102.142 Base-Backbone interact. energy: 0.688 local terms energy: -114.379768 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -360.771945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.771945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.771945 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -102.240 Base-Backbone interact. energy: 0.155 local terms energy: -123.918179 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.601 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: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -312.451760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.451760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.451760 (E_RNA) where: Base-Base interactions energy: -206.133 where: short stacking energy: -86.955 Base-Backbone interact. energy: -1.566 local terms energy: -104.753038 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -13.651 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: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -323.476411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.476411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.476411 (E_RNA) where: Base-Base interactions energy: -211.637 where: short stacking energy: -99.156 Base-Backbone interact. energy: -0.106 local terms energy: -111.732673 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -17.826 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -320.451890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.451890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.451890 (E_RNA) where: Base-Base interactions energy: -224.882 where: short stacking energy: -85.504 Base-Backbone interact. energy: 1.154 local terms energy: -96.724015 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -276.413999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.413999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.413999 (E_RNA) where: Base-Base interactions energy: -175.126 where: short stacking energy: -88.151 Base-Backbone interact. energy: -0.093 local terms energy: -101.195251 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -228.867329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.867329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.867329 (E_RNA) where: Base-Base interactions energy: -148.093 where: short stacking energy: -67.239 Base-Backbone interact. energy: -0.238 local terms energy: -80.536146 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -14.666 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -124.715856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.715856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.715856 (E_RNA) where: Base-Base interactions energy: -45.358 where: short stacking energy: -44.837 Base-Backbone interact. energy: -0.121 local terms energy: -79.237087 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -11.759 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: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -104.404422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.404422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.404422 (E_RNA) where: Base-Base interactions energy: -35.579 where: short stacking energy: -31.165 Base-Backbone interact. energy: -0.357 local terms energy: -68.468372 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -384.391435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.391435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.391435 (E_RNA) where: Base-Base interactions energy: -266.663 where: short stacking energy: -106.996 Base-Backbone interact. energy: 0.647 local terms energy: -118.375058 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -380.673031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.673031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.673031 (E_RNA) where: Base-Base interactions energy: -265.986 where: short stacking energy: -99.960 Base-Backbone interact. energy: -0.538 local terms energy: -114.149394 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -17.560 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: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -355.717280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.717280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.717280 (E_RNA) where: Base-Base interactions energy: -246.862 where: short stacking energy: -120.857 Base-Backbone interact. energy: -0.115 local terms energy: -108.739895 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -358.419980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.419980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.419980 (E_RNA) where: Base-Base interactions energy: -240.095 where: short stacking energy: -100.626 Base-Backbone interact. energy: -0.704 local terms energy: -117.620988 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -17.929 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: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -324.097301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.097301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.097301 (E_RNA) where: Base-Base interactions energy: -215.327 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.066 local terms energy: -108.704360 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -318.894805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.894805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.894805 (E_RNA) where: Base-Base interactions energy: -218.260 where: short stacking energy: -102.655 Base-Backbone interact. energy: -0.065 local terms energy: -100.569625 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -219.927965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.927965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.927965 (E_RNA) where: Base-Base interactions energy: -127.008 where: short stacking energy: -65.502 Base-Backbone interact. energy: -0.503 local terms energy: -92.417036 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -251.201522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.201522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.201522 (E_RNA) where: Base-Base interactions energy: -155.654 where: short stacking energy: -78.974 Base-Backbone interact. energy: -0.100 local terms energy: -95.447627 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -113.156207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.156207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.156207 (E_RNA) where: Base-Base interactions energy: -44.647 where: short stacking energy: -39.045 Base-Backbone interact. energy: 2.154 local terms energy: -70.663973 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -109.962422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.962422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.962422 (E_RNA) where: Base-Base interactions energy: -40.055 where: short stacking energy: -33.785 Base-Backbone interact. energy: -0.428 local terms energy: -69.479278 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -11.967 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: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -378.928942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.928942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.928942 (E_RNA) where: Base-Base interactions energy: -261.167 where: short stacking energy: -107.565 Base-Backbone interact. energy: -0.581 local terms energy: -117.181294 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -26.210 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: 261 Temperature: 0.950000 Total energy: -363.706926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.706926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.706926 (E_RNA) where: Base-Base interactions energy: -252.213 where: short stacking energy: -116.354 Base-Backbone interact. energy: -0.027 local terms energy: -111.466507 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -33.789 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -379.936539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.936539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.936539 (E_RNA) where: Base-Base interactions energy: -266.488 where: short stacking energy: -106.428 Base-Backbone interact. energy: 0.677 local terms energy: -114.125822 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -349.576700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.576700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.576700 (E_RNA) where: Base-Base interactions energy: -235.889 where: short stacking energy: -92.583 Base-Backbone interact. energy: -0.978 local terms energy: -112.709722 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -334.782309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.782309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.782309 (E_RNA) where: Base-Base interactions energy: -230.783 where: short stacking energy: -110.141 Base-Backbone interact. energy: -0.028 local terms energy: -103.970744 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -320.147443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.147443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.147443 (E_RNA) where: Base-Base interactions energy: -219.448 where: short stacking energy: -85.756 Base-Backbone interact. energy: 0.327 local terms energy: -101.026927 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -22.340 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: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -247.692265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.692265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.692265 (E_RNA) where: Base-Base interactions energy: -154.644 where: short stacking energy: -87.308 Base-Backbone interact. energy: -0.263 local terms energy: -92.785027 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -278.924389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.924389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.924389 (E_RNA) where: Base-Base interactions energy: -196.153 where: short stacking energy: -77.067 Base-Backbone interact. energy: -0.490 local terms energy: -82.281610 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -15.064 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: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -115.807174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.807174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.807174 (E_RNA) where: Base-Base interactions energy: -51.629 where: short stacking energy: -51.555 Base-Backbone interact. energy: -0.019 local terms energy: -64.159275 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -117.263389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.263389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.263389 (E_RNA) where: Base-Base interactions energy: -51.870 where: short stacking energy: -42.932 Base-Backbone interact. energy: 0.436 local terms energy: -65.829340 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: 3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -378.604547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.604547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.604547 (E_RNA) where: Base-Base interactions energy: -265.871 where: short stacking energy: -101.554 Base-Backbone interact. energy: 0.648 local terms energy: -113.380877 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -350.064275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.064275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.064275 (E_RNA) where: Base-Base interactions energy: -231.410 where: short stacking energy: -107.478 Base-Backbone interact. energy: -0.131 local terms energy: -118.522587 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -12.546 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: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -375.213238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.213238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.213238 (E_RNA) where: Base-Base interactions energy: -260.624 where: short stacking energy: -107.830 Base-Backbone interact. energy: -0.264 local terms energy: -114.324689 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -326.914516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.914516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.914516 (E_RNA) where: Base-Base interactions energy: -225.644 where: short stacking energy: -84.631 Base-Backbone interact. energy: -1.640 local terms energy: -99.631119 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -21.428 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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -342.081399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.081399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.081399 (E_RNA) where: Base-Base interactions energy: -231.801 where: short stacking energy: -100.208 Base-Backbone interact. energy: -0.171 local terms energy: -110.110008 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -314.352532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.352532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.352532 (E_RNA) where: Base-Base interactions energy: -226.273 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.162 local terms energy: -87.917472 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -270.198830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.198830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.198830 (E_RNA) where: Base-Base interactions energy: -172.936 where: short stacking energy: -76.032 Base-Backbone interact. energy: -1.311 local terms energy: -95.951869 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -246.915731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.915731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.915731 (E_RNA) where: Base-Base interactions energy: -155.563 where: short stacking energy: -77.290 Base-Backbone interact. energy: -1.303 local terms energy: -90.049412 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -21.485 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: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -116.621294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.621294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.621294 (E_RNA) where: Base-Base interactions energy: -46.853 where: short stacking energy: -45.449 Base-Backbone interact. energy: -0.094 local terms energy: -69.673670 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -129.271177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.271177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.271177 (E_RNA) where: Base-Base interactions energy: -60.746 where: short stacking energy: -60.746 Base-Backbone interact. energy: -0.237 local terms energy: -68.288498 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -375.758806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.758806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.758806 (E_RNA) where: Base-Base interactions energy: -261.922 where: short stacking energy: -101.737 Base-Backbone interact. energy: 0.733 local terms energy: -114.570174 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -381.246321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.246321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.246321 (E_RNA) where: Base-Base interactions energy: -263.453 where: short stacking energy: -105.413 Base-Backbone interact. energy: 0.110 local terms energy: -117.903913 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -29.993 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: 263 Temperature: 1.000000 Total energy: -364.672492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.672492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.672492 (E_RNA) where: Base-Base interactions energy: -236.651 where: short stacking energy: -115.764 Base-Backbone interact. energy: -0.025 local terms energy: -127.997413 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -354.572426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.572426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.572426 (E_RNA) where: Base-Base interactions energy: -242.331 where: short stacking energy: -113.712 Base-Backbone interact. energy: -0.698 local terms energy: -111.543467 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -34.486 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: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -318.989713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.989713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.989713 (E_RNA) where: Base-Base interactions energy: -226.962 where: short stacking energy: -95.276 Base-Backbone interact. energy: -0.016 local terms energy: -92.012055 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -24.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -320.421228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.421228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.421228 (E_RNA) where: Base-Base interactions energy: -229.682 where: short stacking energy: -104.989 Base-Backbone interact. energy: 1.110 local terms energy: -91.849456 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -10.244 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -291.033227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.033227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.033227 (E_RNA) where: Base-Base interactions energy: -203.033 where: short stacking energy: -80.774 Base-Backbone interact. energy: -0.164 local terms energy: -87.836510 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -241.125454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.125454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.125454 (E_RNA) where: Base-Base interactions energy: -146.797 where: short stacking energy: -78.012 Base-Backbone interact. energy: -0.413 local terms energy: -93.915382 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -118.775533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.775533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.775533 (E_RNA) where: Base-Base interactions energy: -46.335 where: short stacking energy: -43.578 Base-Backbone interact. energy: -0.357 local terms energy: -72.083296 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -4.704 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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -115.449023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.449023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.449023 (E_RNA) where: Base-Base interactions energy: -37.506 where: short stacking energy: -37.506 Base-Backbone interact. energy: -0.095 local terms energy: -77.847629 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -378.150146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.150146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.150146 (E_RNA) where: Base-Base interactions energy: -261.404 where: short stacking energy: -107.443 Base-Backbone interact. energy: -0.092 local terms energy: -116.654712 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -367.152808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.152808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.152808 (E_RNA) where: Base-Base interactions energy: -256.348 where: short stacking energy: -87.897 Base-Backbone interact. energy: 0.865 local terms energy: -111.669739 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -368.022133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.022133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.022133 (E_RNA) where: Base-Base interactions energy: -241.462 where: short stacking energy: -108.127 Base-Backbone interact. energy: -0.707 local terms energy: -125.852475 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -18.608 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: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -342.666363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.666363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.666363 (E_RNA) where: Base-Base interactions energy: -230.928 where: short stacking energy: -104.857 Base-Backbone interact. energy: -0.311 local terms energy: -111.427369 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -331.868633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.868633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.868633 (E_RNA) where: Base-Base interactions energy: -221.852 where: short stacking energy: -84.961 Base-Backbone interact. energy: -0.356 local terms energy: -109.660410 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -315.120637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.120637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.120637 (E_RNA) where: Base-Base interactions energy: -221.104 where: short stacking energy: -92.028 Base-Backbone interact. energy: -1.086 local terms energy: -92.931399 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -21.070 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: 264 Temperature: 1.200000 Total energy: -308.222200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.222200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.222200 (E_RNA) where: Base-Base interactions energy: -211.664 where: short stacking energy: -95.295 Base-Backbone interact. energy: -0.051 local terms energy: -96.506551 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -23.058 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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -226.496041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.496041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.496041 (E_RNA) where: Base-Base interactions energy: -138.836 where: short stacking energy: -78.099 Base-Backbone interact. energy: -0.033 local terms energy: -87.627603 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -124.612860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.612860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.612860 (E_RNA) where: Base-Base interactions energy: -43.251 where: short stacking energy: -43.251 Base-Backbone interact. energy: -0.164 local terms energy: -81.197967 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -17.040 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -122.466721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.466721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.466721 (E_RNA) where: Base-Base interactions energy: -57.148 where: short stacking energy: -41.120 Base-Backbone interact. energy: 0.600 local terms energy: -65.918127 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: 1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -381.070133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.070133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.070133 (E_RNA) where: Base-Base interactions energy: -267.944 where: short stacking energy: -104.190 Base-Backbone interact. energy: -0.919 local terms energy: -112.206837 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -366.279308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.279308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.279308 (E_RNA) where: Base-Base interactions energy: -271.410 where: short stacking energy: -96.145 Base-Backbone interact. energy: 1.301 local terms energy: -96.170860 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -349.481201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.481201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.481201 (E_RNA) where: Base-Base interactions energy: -232.880 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.094 local terms energy: -116.507066 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -349.747999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.747999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.747999 (E_RNA) where: Base-Base interactions energy: -236.527 where: short stacking energy: -95.001 Base-Backbone interact. energy: -0.497 local terms energy: -112.724255 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -15.497 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: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -341.098022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.098022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.098022 (E_RNA) where: Base-Base interactions energy: -236.159 where: short stacking energy: -109.301 Base-Backbone interact. energy: 0.028 local terms energy: -104.967401 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -30.853 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -325.290130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.290130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.290130 (E_RNA) where: Base-Base interactions energy: -220.541 where: short stacking energy: -98.905 Base-Backbone interact. energy: -0.041 local terms energy: -104.709027 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -304.710765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.710765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.710765 (E_RNA) where: Base-Base interactions energy: -208.233 where: short stacking energy: -88.596 Base-Backbone interact. energy: -0.120 local terms energy: -96.357509 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -227.302292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.302292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.302292 (E_RNA) where: Base-Base interactions energy: -141.865 where: short stacking energy: -74.461 Base-Backbone interact. energy: -0.382 local terms energy: -85.055250 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -123.635520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.635520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.635520 (E_RNA) where: Base-Base interactions energy: -54.434 where: short stacking energy: -34.335 Base-Backbone interact. energy: -0.296 local terms energy: -68.905379 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -114.526986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.526986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.526986 (E_RNA) where: Base-Base interactions energy: -46.226 where: short stacking energy: -46.226 Base-Backbone interact. energy: 1.920 local terms energy: -70.221104 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -5.192 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: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -388.381937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.381937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.381937 (E_RNA) where: Base-Base interactions energy: -273.363 where: short stacking energy: -108.411 Base-Backbone interact. energy: 0.071 local terms energy: -115.089361 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -27.265 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: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -368.176927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.176927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.176927 (E_RNA) where: Base-Base interactions energy: -255.013 where: short stacking energy: -99.175 Base-Backbone interact. energy: -0.196 local terms energy: -112.968172 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -358.418713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.418713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.418713 (E_RNA) where: Base-Base interactions energy: -237.853 where: short stacking energy: -100.312 Base-Backbone interact. energy: -0.982 local terms energy: -119.584287 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -16.607 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: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -328.206007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.206007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.206007 (E_RNA) where: Base-Base interactions energy: -225.583 where: short stacking energy: -81.956 Base-Backbone interact. energy: -0.826 local terms energy: -101.796807 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -340.456104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.456104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.456104 (E_RNA) where: Base-Base interactions energy: -232.981 where: short stacking energy: -105.981 Base-Backbone interact. energy: -0.247 local terms energy: -107.228248 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -30.672 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -311.123438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.123438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.123438 (E_RNA) where: Base-Base interactions energy: -212.183 where: short stacking energy: -92.246 Base-Backbone interact. energy: -0.996 local terms energy: -97.944246 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -10.180 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: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -299.540793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.540793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.540793 (E_RNA) where: Base-Base interactions energy: -206.724 where: short stacking energy: -90.975 Base-Backbone interact. energy: 0.283 local terms energy: -93.099612 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -217.942624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.942624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.942624 (E_RNA) where: Base-Base interactions energy: -131.885 where: short stacking energy: -69.449 Base-Backbone interact. energy: 2.786 local terms energy: -88.843909 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -122.773202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.773202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.773202 (E_RNA) where: Base-Base interactions energy: -50.917 where: short stacking energy: -35.069 Base-Backbone interact. energy: 0.177 local terms energy: -72.032733 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -110.316006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.316006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.316006 (E_RNA) where: Base-Base interactions energy: -41.043 where: short stacking energy: -41.043 Base-Backbone interact. energy: -0.070 local terms energy: -69.203604 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: 2.240 tors. eta vs tors. theta energy: -10.068 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -387.007265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.007265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.007265 (E_RNA) where: Base-Base interactions energy: -268.877 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.285 local terms energy: -117.844493 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -371.998419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.998419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.998419 (E_RNA) where: Base-Base interactions energy: -261.902 where: short stacking energy: -104.211 Base-Backbone interact. energy: 0.923 local terms energy: -111.019684 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -14.723 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: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -365.053341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.053341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.053341 (E_RNA) where: Base-Base interactions energy: -257.614 where: short stacking energy: -109.408 Base-Backbone interact. energy: -0.557 local terms energy: -106.883226 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -338.213519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.213519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.213519 (E_RNA) where: Base-Base interactions energy: -228.015 where: short stacking energy: -104.652 Base-Backbone interact. energy: -0.100 local terms energy: -110.097740 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -331.813323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.813323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.813323 (E_RNA) where: Base-Base interactions energy: -221.050 where: short stacking energy: -93.363 Base-Backbone interact. energy: -0.836 local terms energy: -109.928168 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -23.502 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: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -311.153976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.153976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.153976 (E_RNA) where: Base-Base interactions energy: -205.054 where: short stacking energy: -89.060 Base-Backbone interact. energy: -0.454 local terms energy: -105.645631 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -307.610399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.610399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.610399 (E_RNA) where: Base-Base interactions energy: -211.944 where: short stacking energy: -82.275 Base-Backbone interact. energy: -0.097 local terms energy: -95.569577 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -23.369 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -226.079330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.079330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.079330 (E_RNA) where: Base-Base interactions energy: -138.907 where: short stacking energy: -68.467 Base-Backbone interact. energy: -0.003 local terms energy: -87.169969 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -14.419 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -136.548278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.548278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.548278 (E_RNA) where: Base-Base interactions energy: -65.668 where: short stacking energy: -43.687 Base-Backbone interact. energy: -0.484 local terms energy: -70.395747 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -112.061452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.061452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.061452 (E_RNA) where: Base-Base interactions energy: -38.782 where: short stacking energy: -31.626 Base-Backbone interact. energy: -0.290 local terms energy: -72.989686 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -392.807084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.807084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.807084 (E_RNA) where: Base-Base interactions energy: -272.921 where: short stacking energy: -105.536 Base-Backbone interact. energy: -1.249 local terms energy: -118.637274 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -385.201256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.201256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.201256 (E_RNA) where: Base-Base interactions energy: -268.674 where: short stacking energy: -102.074 Base-Backbone interact. energy: -0.747 local terms energy: -115.780876 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -28.701 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: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -342.294680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.294680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.294680 (E_RNA) where: Base-Base interactions energy: -235.174 where: short stacking energy: -103.876 Base-Backbone interact. energy: -0.077 local terms energy: -107.044015 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -14.062 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: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -343.119410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.119410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.119410 (E_RNA) where: Base-Base interactions energy: -222.429 where: short stacking energy: -102.383 Base-Backbone interact. energy: -0.001 local terms energy: -120.689078 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -22.012 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: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -341.448276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.448276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.448276 (E_RNA) where: Base-Base interactions energy: -232.858 where: short stacking energy: -96.813 Base-Backbone interact. energy: -0.020 local terms energy: -108.570740 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.450 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: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -335.455235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.455235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.455235 (E_RNA) where: Base-Base interactions energy: -241.273 where: short stacking energy: -97.197 Base-Backbone interact. energy: 1.215 local terms energy: -95.397372 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -305.618652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.618652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.618652 (E_RNA) where: Base-Base interactions energy: -214.885 where: short stacking energy: -85.272 Base-Backbone interact. energy: -0.535 local terms energy: -90.199024 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -233.791849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.791849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.791849 (E_RNA) where: Base-Base interactions energy: -145.042 where: short stacking energy: -74.701 Base-Backbone interact. energy: -0.360 local terms energy: -88.389973 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -120.785972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.785972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.785972 (E_RNA) where: Base-Base interactions energy: -42.305 where: short stacking energy: -23.735 Base-Backbone interact. energy: -0.379 local terms energy: -78.102143 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -117.326416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.326416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.326416 (E_RNA) where: Base-Base interactions energy: -35.318 where: short stacking energy: -31.807 Base-Backbone interact. energy: -0.328 local terms energy: -81.680247 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -2.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -389.823788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.823788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.823788 (E_RNA) where: Base-Base interactions energy: -270.133 where: short stacking energy: -110.886 Base-Backbone interact. energy: -0.335 local terms energy: -119.355270 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -371.577549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.577549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.577549 (E_RNA) where: Base-Base interactions energy: -256.135 where: short stacking energy: -99.250 Base-Backbone interact. energy: -0.133 local terms energy: -115.310142 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -12.835 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: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -363.916263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.916263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.916263 (E_RNA) where: Base-Base interactions energy: -244.241 where: short stacking energy: -97.022 Base-Backbone interact. energy: -0.413 local terms energy: -119.261670 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -21.331 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: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -319.096203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.096203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.096203 (E_RNA) where: Base-Base interactions energy: -213.994 where: short stacking energy: -86.793 Base-Backbone interact. energy: -0.459 local terms energy: -104.642910 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -326.739567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.739567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.739567 (E_RNA) where: Base-Base interactions energy: -215.717 where: short stacking energy: -93.947 Base-Backbone interact. energy: -0.354 local terms energy: -110.669069 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -30.342 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: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -318.323118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.323118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.323118 (E_RNA) where: Base-Base interactions energy: -214.257 where: short stacking energy: -87.749 Base-Backbone interact. energy: -0.066 local terms energy: -103.999737 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -294.748642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.748642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.748642 (E_RNA) where: Base-Base interactions energy: -191.321 where: short stacking energy: -81.287 Base-Backbone interact. energy: -0.923 local terms energy: -102.504063 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -16.913 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -230.340218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.340218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.340218 (E_RNA) where: Base-Base interactions energy: -151.495 where: short stacking energy: -82.962 Base-Backbone interact. energy: -0.757 local terms energy: -78.088491 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -123.428341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.428341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.428341 (E_RNA) where: Base-Base interactions energy: -50.096 where: short stacking energy: -44.049 Base-Backbone interact. energy: 0.178 local terms energy: -73.509483 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -6.618 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: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -111.508625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.508625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.508625 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -45.048 Base-Backbone interact. energy: -0.006 local terms energy: -62.606913 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -5.550 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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -391.029577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.029577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.029577 (E_RNA) where: Base-Base interactions energy: -264.886 where: short stacking energy: -106.762 Base-Backbone interact. energy: -0.700 local terms energy: -125.442878 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -372.147768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.147768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.147768 (E_RNA) where: Base-Base interactions energy: -257.237 where: short stacking energy: -97.611 Base-Backbone interact. energy: 0.403 local terms energy: -115.313692 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -348.193335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.193335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.193335 (E_RNA) where: Base-Base interactions energy: -232.762 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.097 local terms energy: -115.334422 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -13.439 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: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -348.979901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.979901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.979901 (E_RNA) where: Base-Base interactions energy: -246.165 where: short stacking energy: -101.826 Base-Backbone interact. energy: -0.422 local terms energy: -102.392788 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -340.064189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.064189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.064189 (E_RNA) where: Base-Base interactions energy: -237.938 where: short stacking energy: -95.546 Base-Backbone interact. energy: -0.609 local terms energy: -101.517619 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -335.442287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.442287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.442287 (E_RNA) where: Base-Base interactions energy: -233.281 where: short stacking energy: -94.310 Base-Backbone interact. energy: 0.217 local terms energy: -102.378488 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -315.617429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.617429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.617429 (E_RNA) where: Base-Base interactions energy: -209.117 where: short stacking energy: -90.836 Base-Backbone interact. energy: -0.132 local terms energy: -106.367676 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -22.589 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: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -224.214267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.214267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.214267 (E_RNA) where: Base-Base interactions energy: -134.449 where: short stacking energy: -69.616 Base-Backbone interact. energy: -0.266 local terms energy: -89.498449 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -120.470015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.470015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.470015 (E_RNA) where: Base-Base interactions energy: -46.202 where: short stacking energy: -34.802 Base-Backbone interact. energy: 0.127 local terms energy: -74.394815 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -127.136604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.136604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.136604 (E_RNA) where: Base-Base interactions energy: -59.149 where: short stacking energy: -48.903 Base-Backbone interact. energy: -0.283 local terms energy: -67.703943 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -385.976652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.976652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.976652 (E_RNA) where: Base-Base interactions energy: -265.439 where: short stacking energy: -113.176 Base-Backbone interact. energy: -0.658 local terms energy: -119.879702 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -32.473 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: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -373.382768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.382768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.382768 (E_RNA) where: Base-Base interactions energy: -263.857 where: short stacking energy: -100.785 Base-Backbone interact. energy: -0.254 local terms energy: -109.271408 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -346.650655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.650655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.650655 (E_RNA) where: Base-Base interactions energy: -236.460 where: short stacking energy: -101.540 Base-Backbone interact. energy: 2.505 local terms energy: -112.695694 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -27.226 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: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -344.801031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.801031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.801031 (E_RNA) where: Base-Base interactions energy: -236.957 where: short stacking energy: -92.512 Base-Backbone interact. energy: -0.234 local terms energy: -107.609515 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -12.152 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: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -334.508069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.508069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.508069 (E_RNA) where: Base-Base interactions energy: -229.559 where: short stacking energy: -100.228 Base-Backbone interact. energy: -0.126 local terms energy: -104.822661 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -337.035716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.035716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.035716 (E_RNA) where: Base-Base interactions energy: -230.760 where: short stacking energy: -98.213 Base-Backbone interact. energy: -0.299 local terms energy: -105.977016 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -31.859 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: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -303.940589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.940589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.940589 (E_RNA) where: Base-Base interactions energy: -205.153 where: short stacking energy: -88.675 Base-Backbone interact. energy: -0.035 local terms energy: -98.752599 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -262.424144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.424144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.424144 (E_RNA) where: Base-Base interactions energy: -160.777 where: short stacking energy: -70.995 Base-Backbone interact. energy: -1.152 local terms energy: -100.494207 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -133.131991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.131991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.131991 (E_RNA) where: Base-Base interactions energy: -58.183 where: short stacking energy: -49.615 Base-Backbone interact. energy: -0.137 local terms energy: -74.811891 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -10.876 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: 271 Temperature: 1.350000 Total energy: -117.491822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.491822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.491822 (E_RNA) where: Base-Base interactions energy: -56.091 where: short stacking energy: -47.280 Base-Backbone interact. energy: 0.326 local terms energy: -61.726297 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -1.675 tors. eta vs tors. theta energy: -2.546 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: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -378.869227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.869227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.869227 (E_RNA) where: Base-Base interactions energy: -262.388 where: short stacking energy: -96.804 Base-Backbone interact. energy: -0.662 local terms energy: -115.819319 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -386.627050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.627050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.627050 (E_RNA) where: Base-Base interactions energy: -268.997 where: short stacking energy: -110.403 Base-Backbone interact. energy: -0.285 local terms energy: -117.344761 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -354.091992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.091992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.091992 (E_RNA) where: Base-Base interactions energy: -235.052 where: short stacking energy: -112.450 Base-Backbone interact. energy: -0.048 local terms energy: -118.991689 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -343.800049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.800049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.800049 (E_RNA) where: Base-Base interactions energy: -231.966 where: short stacking energy: -88.657 Base-Backbone interact. energy: -0.834 local terms energy: -110.999840 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -26.390 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: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -344.474489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.474489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.474489 (E_RNA) where: Base-Base interactions energy: -238.453 where: short stacking energy: -105.392 Base-Backbone interact. energy: -0.308 local terms energy: -105.712946 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -30.995 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -324.933695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.933695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.933695 (E_RNA) where: Base-Base interactions energy: -220.006 where: short stacking energy: -99.064 Base-Backbone interact. energy: -0.105 local terms energy: -104.823346 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -301.320061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.320061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.320061 (E_RNA) where: Base-Base interactions energy: -206.163 where: short stacking energy: -91.352 Base-Backbone interact. energy: -0.085 local terms energy: -95.072197 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -13.574 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: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -265.544709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.544709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.544709 (E_RNA) where: Base-Base interactions energy: -171.446 where: short stacking energy: -65.884 Base-Backbone interact. energy: -0.644 local terms energy: -93.454051 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -16.999 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -125.603087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.603087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.603087 (E_RNA) where: Base-Base interactions energy: -50.962 where: short stacking energy: -39.770 Base-Backbone interact. energy: -0.121 local terms energy: -74.520057 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -120.925137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.925137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.925137 (E_RNA) where: Base-Base interactions energy: -48.803 where: short stacking energy: -48.099 Base-Backbone interact. energy: 0.193 local terms energy: -72.315331 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -380.800212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.800212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.800212 (E_RNA) where: Base-Base interactions energy: -265.172 where: short stacking energy: -102.883 Base-Backbone interact. energy: -0.372 local terms energy: -115.255957 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -18.138 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: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -353.526262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.526262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.526262 (E_RNA) where: Base-Base interactions energy: -236.439 where: short stacking energy: -103.933 Base-Backbone interact. energy: -0.073 local terms energy: -117.014617 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -17.679 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: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -370.164839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.164839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.164839 (E_RNA) where: Base-Base interactions energy: -257.805 where: short stacking energy: -104.169 Base-Backbone interact. energy: -0.180 local terms energy: -112.180122 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -333.983505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.983505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.983505 (E_RNA) where: Base-Base interactions energy: -226.193 where: short stacking energy: -89.367 Base-Backbone interact. energy: -0.102 local terms energy: -107.688540 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -14.285 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: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -339.015257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.015257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.015257 (E_RNA) where: Base-Base interactions energy: -236.977 where: short stacking energy: -95.108 Base-Backbone interact. energy: -0.610 local terms energy: -101.428628 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -318.377669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.377669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.377669 (E_RNA) where: Base-Base interactions energy: -221.918 where: short stacking energy: -94.537 Base-Backbone interact. energy: -0.122 local terms energy: -96.337984 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -28.299 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: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -308.210365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.210365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.210365 (E_RNA) where: Base-Base interactions energy: -202.273 where: short stacking energy: -82.288 Base-Backbone interact. energy: -0.224 local terms energy: -105.713288 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -211.071821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.071821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.071821 (E_RNA) where: Base-Base interactions energy: -128.090 where: short stacking energy: -52.905 Base-Backbone interact. energy: -0.391 local terms energy: -82.590944 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -150.434068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.434068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.434068 (E_RNA) where: Base-Base interactions energy: -84.327 where: short stacking energy: -47.635 Base-Backbone interact. energy: -1.112 local terms energy: -64.994778 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -15.088 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: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -134.164288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.164288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.164288 (E_RNA) where: Base-Base interactions energy: -52.762 where: short stacking energy: -51.682 Base-Backbone interact. energy: -0.143 local terms energy: -81.259132 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -381.395233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.395233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.395233 (E_RNA) where: Base-Base interactions energy: -265.526 where: short stacking energy: -101.839 Base-Backbone interact. energy: -0.396 local terms energy: -115.472945 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -353.969238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.969238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.969238 (E_RNA) where: Base-Base interactions energy: -237.874 where: short stacking energy: -116.613 Base-Backbone interact. energy: -0.010 local terms energy: -116.084541 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.122 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: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -373.845036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.845036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.845036 (E_RNA) where: Base-Base interactions energy: -257.964 where: short stacking energy: -106.118 Base-Backbone interact. energy: -0.323 local terms energy: -115.558234 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -26.576 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: 274 Temperature: 1.050000 Total energy: -331.504374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.504374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.504374 (E_RNA) where: Base-Base interactions energy: -222.724 where: short stacking energy: -92.165 Base-Backbone interact. energy: -1.023 local terms energy: -107.757099 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -14.402 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: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -334.646571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.646571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.646571 (E_RNA) where: Base-Base interactions energy: -223.511 where: short stacking energy: -99.727 Base-Backbone interact. energy: -0.732 local terms energy: -110.403294 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -31.284 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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -318.134489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.134489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.134489 (E_RNA) where: Base-Base interactions energy: -225.562 where: short stacking energy: -83.825 Base-Backbone interact. energy: -0.514 local terms energy: -92.057861 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -6.205 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: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -308.999409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.999409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.999409 (E_RNA) where: Base-Base interactions energy: -201.933 where: short stacking energy: -89.677 Base-Backbone interact. energy: -0.499 local terms energy: -106.567818 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -12.509 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: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -197.770347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.770347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.770347 (E_RNA) where: Base-Base interactions energy: -114.249 where: short stacking energy: -58.127 Base-Backbone interact. energy: -0.350 local terms energy: -83.171359 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -175.924872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.924872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.924872 (E_RNA) where: Base-Base interactions energy: -108.403 where: short stacking energy: -55.937 Base-Backbone interact. energy: -0.560 local terms energy: -66.962083 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -146.324001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.324001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.324001 (E_RNA) where: Base-Base interactions energy: -73.304 where: short stacking energy: -43.199 Base-Backbone interact. energy: -0.207 local terms energy: -72.812909 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -388.898555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.898555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.898555 (E_RNA) where: Base-Base interactions energy: -267.413 where: short stacking energy: -104.067 Base-Backbone interact. energy: -1.045 local terms energy: -120.440649 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -390.083946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.083946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.083946 (E_RNA) where: Base-Base interactions energy: -268.747 where: short stacking energy: -107.107 Base-Backbone interact. energy: -0.227 local terms energy: -121.110117 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -346.125700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.125700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.125700 (E_RNA) where: Base-Base interactions energy: -232.559 where: short stacking energy: -114.021 Base-Backbone interact. energy: -0.503 local terms energy: -113.063701 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -338.474015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.474015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.474015 (E_RNA) where: Base-Base interactions energy: -231.556 where: short stacking energy: -104.749 Base-Backbone interact. energy: -0.126 local terms energy: -106.792191 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -31.151 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: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -323.460014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.460014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.460014 (E_RNA) where: Base-Base interactions energy: -217.295 where: short stacking energy: -92.837 Base-Backbone interact. energy: -1.243 local terms energy: -104.922786 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -13.279 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -329.284038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.284038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.284038 (E_RNA) where: Base-Base interactions energy: -224.777 where: short stacking energy: -89.704 Base-Backbone interact. energy: 0.720 local terms energy: -105.226573 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -308.227480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.227480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.227480 (E_RNA) where: Base-Base interactions energy: -210.919 where: short stacking energy: -80.846 Base-Backbone interact. energy: -0.770 local terms energy: -96.537991 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -181.915690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.915690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.915690 (E_RNA) where: Base-Base interactions energy: -107.603 where: short stacking energy: -52.930 Base-Backbone interact. energy: -0.521 local terms energy: -73.791228 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -217.851022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.851022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.851022 (E_RNA) where: Base-Base interactions energy: -138.989 where: short stacking energy: -71.829 Base-Backbone interact. energy: -0.758 local terms energy: -78.104235 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -140.075213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.075213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.075213 (E_RNA) where: Base-Base interactions energy: -73.996 where: short stacking energy: -40.287 Base-Backbone interact. energy: -0.455 local terms energy: -65.625028 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -384.700727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.700727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.700727 (E_RNA) where: Base-Base interactions energy: -266.424 where: short stacking energy: -112.992 Base-Backbone interact. energy: -0.560 local terms energy: -117.715814 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -375.577204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.577204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.577204 (E_RNA) where: Base-Base interactions energy: -262.358 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.192 local terms energy: -113.027140 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -19.206 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: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -336.793192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.793192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.793192 (E_RNA) where: Base-Base interactions energy: -224.246 where: short stacking energy: -103.572 Base-Backbone interact. energy: -0.062 local terms energy: -112.484987 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -28.382 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: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -340.215339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.215339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.215339 (E_RNA) where: Base-Base interactions energy: -224.671 where: short stacking energy: -100.244 Base-Backbone interact. energy: -0.130 local terms energy: -115.413940 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -332.734686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.734686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.734686 (E_RNA) where: Base-Base interactions energy: -218.331 where: short stacking energy: -93.835 Base-Backbone interact. energy: -0.283 local terms energy: -114.121129 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -308.164763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.164763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.164763 (E_RNA) where: Base-Base interactions energy: -211.793 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.266 local terms energy: -96.105823 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -289.739616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.739616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.739616 (E_RNA) where: Base-Base interactions energy: -198.228 where: short stacking energy: -81.787 Base-Backbone interact. energy: -0.562 local terms energy: -90.950288 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -228.667919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.667919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.667919 (E_RNA) where: Base-Base interactions energy: -137.051 where: short stacking energy: -64.268 Base-Backbone interact. energy: -0.294 local terms energy: -91.323504 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -222.576889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.576889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.576889 (E_RNA) where: Base-Base interactions energy: -130.624 where: short stacking energy: -71.557 Base-Backbone interact. energy: -0.209 local terms energy: -91.743855 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -18.465 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: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -114.920587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.920587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.920587 (E_RNA) where: Base-Base interactions energy: -46.694 where: short stacking energy: -38.732 Base-Backbone interact. energy: -0.231 local terms energy: -67.994806 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -383.850572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.850572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.850572 (E_RNA) where: Base-Base interactions energy: -263.438 where: short stacking energy: -112.870 Base-Backbone interact. energy: -0.020 local terms energy: -120.391973 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -368.912654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.912654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.912654 (E_RNA) where: Base-Base interactions energy: -258.883 where: short stacking energy: -101.824 Base-Backbone interact. energy: -0.188 local terms energy: -109.841210 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -339.226465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.226465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.226465 (E_RNA) where: Base-Base interactions energy: -235.952 where: short stacking energy: -94.662 Base-Backbone interact. energy: -1.308 local terms energy: -101.965741 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -351.573813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.573813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.573813 (E_RNA) where: Base-Base interactions energy: -228.798 where: short stacking energy: -110.843 Base-Backbone interact. energy: -0.908 local terms energy: -121.868411 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -18.378 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: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -326.745975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.745975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.745975 (E_RNA) where: Base-Base interactions energy: -224.976 where: short stacking energy: -100.465 Base-Backbone interact. energy: -0.261 local terms energy: -101.508475 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -11.824 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: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -298.947119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.947119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.947119 (E_RNA) where: Base-Base interactions energy: -213.579 where: short stacking energy: -81.096 Base-Backbone interact. energy: -1.319 local terms energy: -84.049223 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -308.965074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.965074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.965074 (E_RNA) where: Base-Base interactions energy: -209.718 where: short stacking energy: -93.920 Base-Backbone interact. energy: -0.096 local terms energy: -99.150724 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -13.322 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: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -236.497319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.497319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.497319 (E_RNA) where: Base-Base interactions energy: -150.619 where: short stacking energy: -80.611 Base-Backbone interact. energy: -0.591 local terms energy: -85.287723 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -237.395455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.395455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.395455 (E_RNA) where: Base-Base interactions energy: -149.681 where: short stacking energy: -67.788 Base-Backbone interact. energy: 0.530 local terms energy: -88.244263 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -130.702094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.702094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.702094 (E_RNA) where: Base-Base interactions energy: -55.656 where: short stacking energy: -53.890 Base-Backbone interact. energy: -0.035 local terms energy: -75.011384 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -378.508270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.508270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.508270 (E_RNA) where: Base-Base interactions energy: -270.320 where: short stacking energy: -105.946 Base-Backbone interact. energy: 0.004 local terms energy: -108.192479 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -26.413 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: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -368.802174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.802174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.802174 (E_RNA) where: Base-Base interactions energy: -253.576 where: short stacking energy: -94.963 Base-Backbone interact. energy: -0.139 local terms energy: -115.087267 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -16.439 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: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -346.735185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.735185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.735185 (E_RNA) where: Base-Base interactions energy: -232.153 where: short stacking energy: -113.184 Base-Backbone interact. energy: 0.889 local terms energy: -115.471325 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -18.440 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -343.335420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.335420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.335420 (E_RNA) where: Base-Base interactions energy: -233.110 where: short stacking energy: -102.584 Base-Backbone interact. energy: -0.174 local terms energy: -110.051223 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -298.730639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.730639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.730639 (E_RNA) where: Base-Base interactions energy: -198.252 where: short stacking energy: -80.336 Base-Backbone interact. energy: -0.801 local terms energy: -99.677289 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -13.402 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: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -321.284582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.284582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.284582 (E_RNA) where: Base-Base interactions energy: -209.676 where: short stacking energy: -87.843 Base-Backbone interact. energy: -0.766 local terms energy: -110.842695 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -17.540 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: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -310.967920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.967920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.967920 (E_RNA) where: Base-Base interactions energy: -213.831 where: short stacking energy: -95.298 Base-Backbone interact. energy: -0.208 local terms energy: -96.929166 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -24.399 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: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -245.399480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.399480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.399480 (E_RNA) where: Base-Base interactions energy: -155.053 where: short stacking energy: -83.453 Base-Backbone interact. energy: -0.197 local terms energy: -90.149410 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -246.938648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.938648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.938648 (E_RNA) where: Base-Base interactions energy: -156.335 where: short stacking energy: -80.365 Base-Backbone interact. energy: -0.082 local terms energy: -90.521970 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -106.563832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.563832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.563832 (E_RNA) where: Base-Base interactions energy: -43.836 where: short stacking energy: -43.836 Base-Backbone interact. energy: -0.360 local terms energy: -62.368408 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -1.087 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -379.464447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.464447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.464447 (E_RNA) where: Base-Base interactions energy: -259.463 where: short stacking energy: -104.187 Base-Backbone interact. energy: -0.872 local terms energy: -119.129868 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -13.558 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: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -378.648187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.648187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.648187 (E_RNA) where: Base-Base interactions energy: -260.936 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.136 local terms energy: -117.576111 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -26.786 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: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -352.221645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.221645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.221645 (E_RNA) where: Base-Base interactions energy: -234.391 where: short stacking energy: -105.650 Base-Backbone interact. energy: -0.314 local terms energy: -117.516398 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -17.633 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: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -343.514274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.514274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.514274 (E_RNA) where: Base-Base interactions energy: -236.586 where: short stacking energy: -106.190 Base-Backbone interact. energy: -0.172 local terms energy: -106.755900 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -16.120 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: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -299.216796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.216796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.216796 (E_RNA) where: Base-Base interactions energy: -199.314 where: short stacking energy: -79.759 Base-Backbone interact. energy: 1.057 local terms energy: -100.960723 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -16.672 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: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -312.346585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.346585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.346585 (E_RNA) where: Base-Base interactions energy: -221.154 where: short stacking energy: -92.584 Base-Backbone interact. energy: -0.491 local terms energy: -90.701274 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -316.552317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.552317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.552317 (E_RNA) where: Base-Base interactions energy: -213.091 where: short stacking energy: -98.784 Base-Backbone interact. energy: -0.174 local terms energy: -103.287287 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -208.594134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.594134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.594134 (E_RNA) where: Base-Base interactions energy: -124.910 where: short stacking energy: -57.159 Base-Backbone interact. energy: -1.204 local terms energy: -82.479826 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -14.339 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: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -220.898959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.898959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.898959 (E_RNA) where: Base-Base interactions energy: -147.584 where: short stacking energy: -80.894 Base-Backbone interact. energy: -0.093 local terms energy: -73.222171 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -4.724 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -119.490447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.490447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.490447 (E_RNA) where: Base-Base interactions energy: -49.762 where: short stacking energy: -47.346 Base-Backbone interact. energy: 0.477 local terms energy: -70.205638 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -379.536114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.536114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.536114 (E_RNA) where: Base-Base interactions energy: -265.971 where: short stacking energy: -106.002 Base-Backbone interact. energy: -0.366 local terms energy: -113.198528 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -366.398181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.398181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.398181 (E_RNA) where: Base-Base interactions energy: -248.996 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.351 local terms energy: -117.050420 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -360.168528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.168528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.168528 (E_RNA) where: Base-Base interactions energy: -247.595 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.279 local terms energy: -112.294098 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -337.427286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.427286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.427286 (E_RNA) where: Base-Base interactions energy: -226.770 where: short stacking energy: -102.430 Base-Backbone interact. energy: -0.642 local terms energy: -110.016267 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -325.208585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.208585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.208585 (E_RNA) where: Base-Base interactions energy: -222.313 where: short stacking energy: -97.320 Base-Backbone interact. energy: -0.205 local terms energy: -102.691280 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -12.124 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: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -299.280271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.280271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.280271 (E_RNA) where: Base-Base interactions energy: -194.936 where: short stacking energy: -80.064 Base-Backbone interact. energy: -0.591 local terms energy: -103.753100 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -305.460898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.460898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.460898 (E_RNA) where: Base-Base interactions energy: -211.148 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.357 local terms energy: -93.955938 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -206.514851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.514851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.514851 (E_RNA) where: Base-Base interactions energy: -129.615 where: short stacking energy: -65.756 Base-Backbone interact. energy: -0.091 local terms energy: -76.807996 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -227.808331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.808331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.808331 (E_RNA) where: Base-Base interactions energy: -138.361 where: short stacking energy: -68.779 Base-Backbone interact. energy: -2.928 local terms energy: -86.519821 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -16.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -130.351476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.351476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.351476 (E_RNA) where: Base-Base interactions energy: -56.460 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.456 local terms energy: -73.435874 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -382.064184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.064184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.064184 (E_RNA) where: Base-Base interactions energy: -260.489 where: short stacking energy: -101.882 Base-Backbone interact. energy: 0.257 local terms energy: -121.831981 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -28.476 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: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -373.587166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.587166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.587166 (E_RNA) where: Base-Base interactions energy: -251.447 where: short stacking energy: -95.858 Base-Backbone interact. energy: -0.485 local terms energy: -121.654788 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -16.962 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: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -357.056175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.056175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.056175 (E_RNA) where: Base-Base interactions energy: -245.848 where: short stacking energy: -98.817 Base-Backbone interact. energy: -0.324 local terms energy: -110.883704 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -325.874281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.874281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.874281 (E_RNA) where: Base-Base interactions energy: -230.601 where: short stacking energy: -98.479 Base-Backbone interact. energy: -0.422 local terms energy: -94.851115 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -15.954 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -321.638465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.638465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.638465 (E_RNA) where: Base-Base interactions energy: -219.199 where: short stacking energy: -97.982 Base-Backbone interact. energy: -0.568 local terms energy: -101.871106 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -15.777 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -326.088643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.088643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.088643 (E_RNA) where: Base-Base interactions energy: -227.959 where: short stacking energy: -103.973 Base-Backbone interact. energy: -0.234 local terms energy: -97.896530 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -290.070848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.070848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.070848 (E_RNA) where: Base-Base interactions energy: -203.472 where: short stacking energy: -72.194 Base-Backbone interact. energy: 0.764 local terms energy: -87.362270 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -239.237707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.237707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.237707 (E_RNA) where: Base-Base interactions energy: -140.569 where: short stacking energy: -62.141 Base-Backbone interact. energy: -0.718 local terms energy: -97.951268 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -18.324 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: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -202.041029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.041029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.041029 (E_RNA) where: Base-Base interactions energy: -113.272 where: short stacking energy: -59.984 Base-Backbone interact. energy: -0.889 local terms energy: -87.880300 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -12.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -135.229473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.229473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.229473 (E_RNA) where: Base-Base interactions energy: -63.960 where: short stacking energy: -37.565 Base-Backbone interact. energy: -0.923 local terms energy: -70.346964 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -9.520 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: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -381.184513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.184513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.184513 (E_RNA) where: Base-Base interactions energy: -262.806 where: short stacking energy: -102.402 Base-Backbone interact. energy: -0.526 local terms energy: -117.852626 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -17.095 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: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -374.994057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.994057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.994057 (E_RNA) where: Base-Base interactions energy: -255.445 where: short stacking energy: -101.741 Base-Backbone interact. energy: -0.039 local terms energy: -119.509718 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -360.353774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.353774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.353774 (E_RNA) where: Base-Base interactions energy: -240.584 where: short stacking energy: -104.723 Base-Backbone interact. energy: -0.350 local terms energy: -119.419861 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -330.043107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.043107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.043107 (E_RNA) where: Base-Base interactions energy: -212.707 where: short stacking energy: -95.122 Base-Backbone interact. energy: -1.593 local terms energy: -115.743927 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -319.090238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.090238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.090238 (E_RNA) where: Base-Base interactions energy: -222.153 where: short stacking energy: -90.056 Base-Backbone interact. energy: -1.111 local terms energy: -95.825961 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -317.937110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.937110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.937110 (E_RNA) where: Base-Base interactions energy: -222.451 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.032 local terms energy: -95.454253 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -284.630949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.630949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.630949 (E_RNA) where: Base-Base interactions energy: -197.046 where: short stacking energy: -73.828 Base-Backbone interact. energy: -2.267 local terms energy: -85.318025 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -234.828213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.828213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.828213 (E_RNA) where: Base-Base interactions energy: -139.953 where: short stacking energy: -75.501 Base-Backbone interact. energy: -0.117 local terms energy: -94.758534 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -223.353514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.353514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.353514 (E_RNA) where: Base-Base interactions energy: -140.292 where: short stacking energy: -67.185 Base-Backbone interact. energy: -0.052 local terms energy: -83.009312 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -127.061540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.061540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.061540 (E_RNA) where: Base-Base interactions energy: -64.779 where: short stacking energy: -38.541 Base-Backbone interact. energy: -0.867 local terms energy: -61.415297 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -387.551977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.551977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.551977 (E_RNA) where: Base-Base interactions energy: -267.664 where: short stacking energy: -108.309 Base-Backbone interact. energy: -0.441 local terms energy: -119.447340 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -370.908600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.908600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.908600 (E_RNA) where: Base-Base interactions energy: -261.948 where: short stacking energy: -95.739 Base-Backbone interact. energy: -0.448 local terms energy: -108.513510 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -347.421240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.421240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.421240 (E_RNA) where: Base-Base interactions energy: -232.744 where: short stacking energy: -109.824 Base-Backbone interact. energy: -0.168 local terms energy: -114.509718 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -32.233 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -329.729871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.729871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.729871 (E_RNA) where: Base-Base interactions energy: -224.732 where: short stacking energy: -108.826 Base-Backbone interact. energy: -0.591 local terms energy: -104.407050 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -29.836 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: 283 Temperature: 1.100000 Total energy: -319.406530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.406530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.406530 (E_RNA) where: Base-Base interactions energy: -217.558 where: short stacking energy: -93.505 Base-Backbone interact. energy: -0.840 local terms energy: -101.008793 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -307.867600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.867600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.867600 (E_RNA) where: Base-Base interactions energy: -218.415 where: short stacking energy: -93.201 Base-Backbone interact. energy: -0.448 local terms energy: -89.004935 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -288.897464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.897464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.897464 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -81.716 Base-Backbone interact. energy: -3.216 local terms energy: -85.273768 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 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: -164.381 where: short stacking energy: -63.777 Base-Backbone interact. energy: -0.211 local terms energy: -83.674108 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -214.769999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.769999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.769999 (E_RNA) where: Base-Base interactions energy: -136.023 where: short stacking energy: -65.936 Base-Backbone interact. energy: -0.199 local terms energy: -78.548121 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -129.623737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.623737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.623737 (E_RNA) where: Base-Base interactions energy: -54.533 where: short stacking energy: -32.777 Base-Backbone interact. energy: -0.156 local terms energy: -74.934045 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -396.141093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.141093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.141093 (E_RNA) where: Base-Base interactions energy: -272.699 where: short stacking energy: -112.514 Base-Backbone interact. energy: -0.281 local terms energy: -123.160763 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -382.880999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.880999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.880999 (E_RNA) where: Base-Base interactions energy: -271.594 where: short stacking energy: -102.703 Base-Backbone interact. energy: -0.573 local terms energy: -110.714274 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -331.642704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.642704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.642704 (E_RNA) where: Base-Base interactions energy: -232.989 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.073 local terms energy: -98.580647 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -369.399440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.399440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.399440 (E_RNA) where: Base-Base interactions energy: -244.224 where: short stacking energy: -113.748 Base-Backbone interact. energy: -0.124 local terms energy: -125.052115 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -16.539 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: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -316.442678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.442678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.442678 (E_RNA) where: Base-Base interactions energy: -215.405 where: short stacking energy: -87.654 Base-Backbone interact. energy: -0.572 local terms energy: -100.465927 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -17.178 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: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -322.148000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.148000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.148000 (E_RNA) where: Base-Base interactions energy: -214.845 where: short stacking energy: -94.626 Base-Backbone interact. energy: -0.003 local terms energy: -107.299315 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -17.986 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: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -263.024615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.024615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.024615 (E_RNA) where: Base-Base interactions energy: -159.460 where: short stacking energy: -75.946 Base-Backbone interact. energy: -0.162 local terms energy: -103.402907 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -276.256016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.256016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.256016 (E_RNA) where: Base-Base interactions energy: -177.490 where: short stacking energy: -71.792 Base-Backbone interact. energy: -0.305 local terms energy: -98.461620 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -215.163457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.163457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.163457 (E_RNA) where: Base-Base interactions energy: -142.013 where: short stacking energy: -83.234 Base-Backbone interact. energy: -0.254 local terms energy: -72.896349 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -12.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -125.488996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.488996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.488996 (E_RNA) where: Base-Base interactions energy: -68.698 where: short stacking energy: -35.345 Base-Backbone interact. energy: -0.303 local terms energy: -56.487760 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: 2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -394.483214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.483214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.483214 (E_RNA) where: Base-Base interactions energy: -266.954 where: short stacking energy: -108.108 Base-Backbone interact. energy: -0.022 local terms energy: -127.507118 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -371.993945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.993945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.993945 (E_RNA) where: Base-Base interactions energy: -256.221 where: short stacking energy: -95.745 Base-Backbone interact. energy: -0.392 local terms energy: -115.381559 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -342.645320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.645320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.645320 (E_RNA) where: Base-Base interactions energy: -227.236 where: short stacking energy: -104.448 Base-Backbone interact. energy: -0.016 local terms energy: -115.393365 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -358.951613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.951613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.951613 (E_RNA) where: Base-Base interactions energy: -248.791 where: short stacking energy: -106.868 Base-Backbone interact. energy: -0.363 local terms energy: -109.797488 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -28.542 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: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -312.879183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.879183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.879183 (E_RNA) where: Base-Base interactions energy: -214.057 where: short stacking energy: -84.490 Base-Backbone interact. energy: -0.687 local terms energy: -98.134977 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -13.684 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: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -325.163524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.163524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.163524 (E_RNA) where: Base-Base interactions energy: -235.467 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.624 local terms energy: -89.072587 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -261.672496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.672496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.672496 (E_RNA) where: Base-Base interactions energy: -161.322 where: short stacking energy: -82.350 Base-Backbone interact. energy: -1.178 local terms energy: -99.173086 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -286.070765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.070765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.070765 (E_RNA) where: Base-Base interactions energy: -197.080 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.141 local terms energy: -88.849609 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -15.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -213.969048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.969048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.969048 (E_RNA) where: Base-Base interactions energy: -139.308 where: short stacking energy: -61.147 Base-Backbone interact. energy: -1.057 local terms energy: -73.604121 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -12.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -115.113444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.113444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.113444 (E_RNA) where: Base-Base interactions energy: -42.647 where: short stacking energy: -29.135 Base-Backbone interact. energy: -0.120 local terms energy: -72.346111 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -383.723476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.723476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.723476 (E_RNA) where: Base-Base interactions energy: -266.334 where: short stacking energy: -105.004 Base-Backbone interact. energy: -0.557 local terms energy: -116.832633 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.659 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: 286 Temperature: 0.950000 Total energy: -390.650400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.650400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.650400 (E_RNA) where: Base-Base interactions energy: -274.284 where: short stacking energy: -112.236 Base-Backbone interact. energy: -0.406 local terms energy: -115.960233 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -364.319712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.319712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.319712 (E_RNA) where: Base-Base interactions energy: -250.297 where: short stacking energy: -118.720 Base-Backbone interact. energy: -0.101 local terms energy: -113.921712 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -346.673500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.673500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.673500 (E_RNA) where: Base-Base interactions energy: -220.560 where: short stacking energy: -101.616 Base-Backbone interact. energy: -0.683 local terms energy: -125.430208 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -320.724376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.724376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.724376 (E_RNA) where: Base-Base interactions energy: -218.651 where: short stacking energy: -100.035 Base-Backbone interact. energy: -0.055 local terms energy: -102.018036 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -14.385 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: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -326.645985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.645985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.645985 (E_RNA) where: Base-Base interactions energy: -218.928 where: short stacking energy: -104.928 Base-Backbone interact. energy: -0.464 local terms energy: -107.253446 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -18.199 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -294.445067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.445067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.445067 (E_RNA) where: Base-Base interactions energy: -208.973 where: short stacking energy: -85.064 Base-Backbone interact. energy: 0.377 local terms energy: -85.849566 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -18.683 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: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -252.564352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.564352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.564352 (E_RNA) where: Base-Base interactions energy: -158.150 where: short stacking energy: -74.198 Base-Backbone interact. energy: -0.601 local terms energy: -93.813808 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -221.912841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.912841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.912841 (E_RNA) where: Base-Base interactions energy: -141.320 where: short stacking energy: -77.219 Base-Backbone interact. energy: -0.154 local terms energy: -80.438211 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -112.701776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.701776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.701776 (E_RNA) where: Base-Base interactions energy: -36.043 where: short stacking energy: -31.008 Base-Backbone interact. energy: -0.050 local terms energy: -76.608455 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -381.612437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.612437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.612437 (E_RNA) where: Base-Base interactions energy: -269.989 where: short stacking energy: -107.359 Base-Backbone interact. energy: -0.260 local terms energy: -111.363918 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -12.616 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -373.899363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.899363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.899363 (E_RNA) where: Base-Base interactions energy: -253.699 where: short stacking energy: -120.934 Base-Backbone interact. energy: -0.423 local terms energy: -119.777105 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -374.737482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.737482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.737482 (E_RNA) where: Base-Base interactions energy: -257.579 where: short stacking energy: -108.274 Base-Backbone interact. energy: -0.673 local terms energy: -116.485990 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -333.776018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.776018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.776018 (E_RNA) where: Base-Base interactions energy: -235.508 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.524 local terms energy: -97.743862 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -336.229368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.229368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.229368 (E_RNA) where: Base-Base interactions energy: -225.966 where: short stacking energy: -101.345 Base-Backbone interact. energy: 1.537 local terms energy: -111.800334 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -18.136 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: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -321.770414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.770414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.770414 (E_RNA) where: Base-Base interactions energy: -221.110 where: short stacking energy: -94.863 Base-Backbone interact. energy: -0.066 local terms energy: -100.593775 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -293.890532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.890532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.890532 (E_RNA) where: Base-Base interactions energy: -203.163 where: short stacking energy: -79.744 Base-Backbone interact. energy: -0.586 local terms energy: -90.140936 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -245.638985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.638985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.638985 (E_RNA) where: Base-Base interactions energy: -155.632 where: short stacking energy: -65.841 Base-Backbone interact. energy: 0.027 local terms energy: -90.034045 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -228.854335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.854335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.854335 (E_RNA) where: Base-Base interactions energy: -140.061 where: short stacking energy: -75.687 Base-Backbone interact. energy: -0.056 local terms energy: -88.736575 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -106.494475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.494475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.494475 (E_RNA) where: Base-Base interactions energy: -49.585 where: short stacking energy: -31.118 Base-Backbone interact. energy: -0.249 local terms energy: -56.660518 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: 1.119 tors. eta vs tors. theta energy: 6.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -374.228051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.228051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.228051 (E_RNA) where: Base-Base interactions energy: -252.259 where: short stacking energy: -121.814 Base-Backbone interact. energy: -0.065 local terms energy: -121.904175 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -376.793112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.793112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.793112 (E_RNA) where: Base-Base interactions energy: -263.674 where: short stacking energy: -104.303 Base-Backbone interact. energy: -0.634 local terms energy: -112.485231 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -374.776452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.776452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.776452 (E_RNA) where: Base-Base interactions energy: -253.475 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.082 local terms energy: -121.219644 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -330.913924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.913924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.913924 (E_RNA) where: Base-Base interactions energy: -230.893 where: short stacking energy: -80.837 Base-Backbone interact. energy: -0.648 local terms energy: -99.373504 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -326.632377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.632377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.632377 (E_RNA) where: Base-Base interactions energy: -219.536 where: short stacking energy: -99.510 Base-Backbone interact. energy: -0.365 local terms energy: -106.731367 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -15.904 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: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -343.788489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.788489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.788489 (E_RNA) where: Base-Base interactions energy: -227.972 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.129 local terms energy: -115.687777 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -259.840188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.840188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.840188 (E_RNA) where: Base-Base interactions energy: -160.576 where: short stacking energy: -80.287 Base-Backbone interact. energy: -0.095 local terms energy: -99.169097 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -291.025282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.025282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.025282 (E_RNA) where: Base-Base interactions energy: -200.941 where: short stacking energy: -83.118 Base-Backbone interact. energy: -1.414 local terms energy: -88.669937 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -219.171843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.171843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.171843 (E_RNA) where: Base-Base interactions energy: -134.924 where: short stacking energy: -50.687 Base-Backbone interact. energy: 1.504 local terms energy: -85.752229 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -111.693448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.693448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.693448 (E_RNA) where: Base-Base interactions energy: -34.894 where: short stacking energy: -29.960 Base-Backbone interact. energy: -0.183 local terms energy: -76.616255 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: 1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -377.294959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.294959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.294959 (E_RNA) where: Base-Base interactions energy: -247.001 where: short stacking energy: -116.414 Base-Backbone interact. energy: -0.497 local terms energy: -129.797470 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -36.633 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -373.228764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.228764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.228764 (E_RNA) where: Base-Base interactions energy: -254.939 where: short stacking energy: -102.822 Base-Backbone interact. energy: -0.307 local terms energy: -117.983304 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -32.502 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: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -363.267988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.267988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.267988 (E_RNA) where: Base-Base interactions energy: -253.149 where: short stacking energy: -90.335 Base-Backbone interact. energy: -0.320 local terms energy: -109.799222 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -337.097370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.097370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.097370 (E_RNA) where: Base-Base interactions energy: -221.065 where: short stacking energy: -103.392 Base-Backbone interact. energy: -0.028 local terms energy: -116.004292 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -328.676761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.676761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.676761 (E_RNA) where: Base-Base interactions energy: -227.962 where: short stacking energy: -102.449 Base-Backbone interact. energy: -0.126 local terms energy: -100.588439 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -12.243 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: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -344.028980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.028980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.028980 (E_RNA) where: Base-Base interactions energy: -237.444 where: short stacking energy: -110.554 Base-Backbone interact. energy: -0.287 local terms energy: -106.297866 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -30.640 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: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -262.240349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.240349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.240349 (E_RNA) where: Base-Base interactions energy: -177.409 where: short stacking energy: -86.571 Base-Backbone interact. energy: -0.454 local terms energy: -84.377459 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -20.668 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: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -264.418587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.418587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.418587 (E_RNA) where: Base-Base interactions energy: -187.362 where: short stacking energy: -68.295 Base-Backbone interact. energy: -0.370 local terms energy: -76.686220 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -212.748404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.748404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.748404 (E_RNA) where: Base-Base interactions energy: -138.500 where: short stacking energy: -68.791 Base-Backbone interact. energy: -1.299 local terms energy: -72.949387 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -118.758122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.758122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.758122 (E_RNA) where: Base-Base interactions energy: -52.629 where: short stacking energy: -37.796 Base-Backbone interact. energy: -0.212 local terms energy: -65.917098 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -369.170944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.170944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.170944 (E_RNA) where: Base-Base interactions energy: -245.178 where: short stacking energy: -113.192 Base-Backbone interact. energy: -0.148 local terms energy: -123.844954 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -374.204182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.204182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.204182 (E_RNA) where: Base-Base interactions energy: -259.304 where: short stacking energy: -107.510 Base-Backbone interact. energy: -0.227 local terms energy: -114.672525 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -345.494538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.494538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.494538 (E_RNA) where: Base-Base interactions energy: -225.479 where: short stacking energy: -103.802 Base-Backbone interact. energy: -0.148 local terms energy: -119.867139 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -359.933825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.933825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.933825 (E_RNA) where: Base-Base interactions energy: -254.985 where: short stacking energy: -103.321 Base-Backbone interact. energy: -0.166 local terms energy: -104.783759 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -346.220829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.220829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.220829 (E_RNA) where: Base-Base interactions energy: -233.870 where: short stacking energy: -108.669 Base-Backbone interact. energy: -0.159 local terms energy: -112.191712 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -303.091060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.091060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.091060 (E_RNA) where: Base-Base interactions energy: -205.843 where: short stacking energy: -88.171 Base-Backbone interact. energy: -0.164 local terms energy: -97.083992 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -292.099615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.099615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.099615 (E_RNA) where: Base-Base interactions energy: -202.142 where: short stacking energy: -77.446 Base-Backbone interact. energy: -1.255 local terms energy: -88.702346 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -252.055199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.055199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.055199 (E_RNA) where: Base-Base interactions energy: -182.735 where: short stacking energy: -69.353 Base-Backbone interact. energy: 0.444 local terms energy: -69.763617 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -5.438 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -227.933209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.933209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.933209 (E_RNA) where: Base-Base interactions energy: -146.842 where: short stacking energy: -64.459 Base-Backbone interact. energy: -0.964 local terms energy: -80.128040 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -11.156 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -99.344068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.344068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.344068 (E_RNA) where: Base-Base interactions energy: -29.536 where: short stacking energy: -29.536 Base-Backbone interact. energy: -0.258 local terms energy: -69.549596 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -374.833766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.833766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.833766 (E_RNA) where: Base-Base interactions energy: -250.013 where: short stacking energy: -112.434 Base-Backbone interact. energy: -0.124 local terms energy: -124.696195 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -380.207767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.207767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.207767 (E_RNA) where: Base-Base interactions energy: -264.021 where: short stacking energy: -106.971 Base-Backbone interact. energy: -0.089 local terms energy: -116.097767 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -331.752964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.752964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.752964 (E_RNA) where: Base-Base interactions energy: -225.890 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.079 local terms energy: -105.784442 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -15.074 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: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -355.595305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.595305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.595305 (E_RNA) where: Base-Base interactions energy: -240.570 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.043 local terms energy: -114.982241 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -350.601325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.601325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.601325 (E_RNA) where: Base-Base interactions energy: -242.564 where: short stacking energy: -93.853 Base-Backbone interact. energy: -0.715 local terms energy: -107.322129 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -13.561 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: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -305.873139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.873139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.873139 (E_RNA) where: Base-Base interactions energy: -201.356 where: short stacking energy: -92.976 Base-Backbone interact. energy: -0.878 local terms energy: -103.639049 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -311.899577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.899577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.899577 (E_RNA) where: Base-Base interactions energy: -215.907 where: short stacking energy: -86.157 Base-Backbone interact. energy: -0.087 local terms energy: -95.906351 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -23.945 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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -264.118010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.118010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.118010 (E_RNA) where: Base-Base interactions energy: -184.440 where: short stacking energy: -67.856 Base-Backbone interact. energy: -0.097 local terms energy: -79.581144 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -12.820 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: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -231.729664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.729664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.729664 (E_RNA) where: Base-Base interactions energy: -142.377 where: short stacking energy: -76.416 Base-Backbone interact. energy: -0.123 local terms energy: -89.229662 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -107.499846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.499846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.499846 (E_RNA) where: Base-Base interactions energy: -45.931 where: short stacking energy: -26.231 Base-Backbone interact. energy: -0.259 local terms energy: -61.309739 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: 1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -378.598187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.598187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.598187 (E_RNA) where: Base-Base interactions energy: -258.907 where: short stacking energy: -105.365 Base-Backbone interact. energy: -0.118 local terms energy: -119.572975 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -17.434 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: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -374.426730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.426730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.426730 (E_RNA) where: Base-Base interactions energy: -247.514 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.175 local terms energy: -126.737255 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -355.201881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.201881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.201881 (E_RNA) where: Base-Base interactions energy: -237.972 where: short stacking energy: -114.536 Base-Backbone interact. energy: 2.648 local terms energy: -119.877561 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -342.981142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.981142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.981142 (E_RNA) where: Base-Base interactions energy: -229.799 where: short stacking energy: -105.171 Base-Backbone interact. energy: -0.082 local terms energy: -113.100209 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -30.399 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: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -343.670563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.670563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.670563 (E_RNA) where: Base-Base interactions energy: -244.142 where: short stacking energy: -97.589 Base-Backbone interact. energy: -0.236 local terms energy: -99.292772 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -314.795225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.795225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.795225 (E_RNA) where: Base-Base interactions energy: -213.487 where: short stacking energy: -94.620 Base-Backbone interact. energy: 0.028 local terms energy: -101.336218 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -302.995123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.995123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.995123 (E_RNA) where: Base-Base interactions energy: -205.674 where: short stacking energy: -88.321 Base-Backbone interact. energy: -0.682 local terms energy: -96.638867 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -22.172 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: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -272.990905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.990905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.990905 (E_RNA) where: Base-Base interactions energy: -188.401 where: short stacking energy: -70.621 Base-Backbone interact. energy: 0.132 local terms energy: -84.721709 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -213.113225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.113225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.113225 (E_RNA) where: Base-Base interactions energy: -125.606 where: short stacking energy: -59.837 Base-Backbone interact. energy: -0.898 local terms energy: -86.608915 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -123.620451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.620451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.620451 (E_RNA) where: Base-Base interactions energy: -49.053 where: short stacking energy: -41.851 Base-Backbone interact. energy: 0.260 local terms energy: -74.826829 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -376.438275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.438275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.438275 (E_RNA) where: Base-Base interactions energy: -257.710 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.275 local terms energy: -118.453377 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -31.404 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: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -351.180171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.180171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.180171 (E_RNA) where: Base-Base interactions energy: -234.283 where: short stacking energy: -105.233 Base-Backbone interact. energy: -0.997 local terms energy: -115.900387 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -29.064 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -359.632666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.632666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.632666 (E_RNA) where: Base-Base interactions energy: -248.301 where: short stacking energy: -114.278 Base-Backbone interact. energy: 0.836 local terms energy: -112.168271 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -350.369090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.369090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.369090 (E_RNA) where: Base-Base interactions energy: -248.133 where: short stacking energy: -97.251 Base-Backbone interact. energy: -0.136 local terms energy: -102.100038 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -14.828 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -323.522169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.522169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.522169 (E_RNA) where: Base-Base interactions energy: -212.002 where: short stacking energy: -98.783 Base-Backbone interact. energy: -0.048 local terms energy: -111.471945 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -304.996129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.996129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.996129 (E_RNA) where: Base-Base interactions energy: -204.033 where: short stacking energy: -87.863 Base-Backbone interact. energy: -0.406 local terms energy: -100.557631 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -289.307243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.307243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.307243 (E_RNA) where: Base-Base interactions energy: -197.636 where: short stacking energy: -83.606 Base-Backbone interact. energy: 0.720 local terms energy: -92.391676 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -242.567751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.567751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.567751 (E_RNA) where: Base-Base interactions energy: -165.065 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.401 local terms energy: -77.101413 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -215.252482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.252482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.252482 (E_RNA) where: Base-Base interactions energy: -123.362 where: short stacking energy: -62.136 Base-Backbone interact. energy: -0.394 local terms energy: -91.496358 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -115.012140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.012140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.012140 (E_RNA) where: Base-Base interactions energy: -50.158 where: short stacking energy: -49.084 Base-Backbone interact. energy: -0.069 local terms energy: -64.785231 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -363.433264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.433264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.433264 (E_RNA) where: Base-Base interactions energy: -246.734 where: short stacking energy: -115.007 Base-Backbone interact. energy: -0.747 local terms energy: -115.952364 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -373.694229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.694229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.694229 (E_RNA) where: Base-Base interactions energy: -259.839 where: short stacking energy: -98.804 Base-Backbone interact. energy: -0.811 local terms energy: -113.044215 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -370.372501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.372501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.372501 (E_RNA) where: Base-Base interactions energy: -261.386 where: short stacking energy: -94.727 Base-Backbone interact. energy: 0.270 local terms energy: -109.256471 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -20.256 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: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -358.975956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.975956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.975956 (E_RNA) where: Base-Base interactions energy: -236.476 where: short stacking energy: -106.047 Base-Backbone interact. energy: -0.784 local terms energy: -121.716160 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -28.155 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -335.574054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.574054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.574054 (E_RNA) where: Base-Base interactions energy: -226.058 where: short stacking energy: -103.677 Base-Backbone interact. energy: -0.110 local terms energy: -109.406536 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -294.451846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.451846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.451846 (E_RNA) where: Base-Base interactions energy: -201.243 where: short stacking energy: -93.967 Base-Backbone interact. energy: 0.745 local terms energy: -93.954051 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -324.916228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.916228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.916228 (E_RNA) where: Base-Base interactions energy: -230.657 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.172 local terms energy: -94.086740 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -203.170438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.170438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.170438 (E_RNA) where: Base-Base interactions energy: -122.621 where: short stacking energy: -55.895 Base-Backbone interact. energy: -0.530 local terms energy: -80.019423 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -234.182078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.182078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.182078 (E_RNA) where: Base-Base interactions energy: -132.657 where: short stacking energy: -70.971 Base-Backbone interact. energy: -1.028 local terms energy: -100.497607 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -19.781 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: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -116.703424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.703424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.703424 (E_RNA) where: Base-Base interactions energy: -41.328 where: short stacking energy: -32.470 Base-Backbone interact. energy: -0.143 local terms energy: -75.232445 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -368.650497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.650497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.650497 (E_RNA) where: Base-Base interactions energy: -239.013 where: short stacking energy: -106.016 Base-Backbone interact. energy: 0.091 local terms energy: -129.728499 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -367.544621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.544621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.544621 (E_RNA) where: Base-Base interactions energy: -261.082 where: short stacking energy: -101.038 Base-Backbone interact. energy: -0.422 local terms energy: -106.040338 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -364.610706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.610706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.610706 (E_RNA) where: Base-Base interactions energy: -257.683 where: short stacking energy: -100.258 Base-Backbone interact. energy: -0.101 local terms energy: -106.826636 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -19.461 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: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -349.889265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.889265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.889265 (E_RNA) where: Base-Base interactions energy: -233.727 where: short stacking energy: -109.484 Base-Backbone interact. energy: -0.037 local terms energy: -116.124705 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -348.551005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.551005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.551005 (E_RNA) where: Base-Base interactions energy: -235.169 where: short stacking energy: -97.196 Base-Backbone interact. energy: -1.886 local terms energy: -111.495895 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -30.052 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: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -312.786646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.786646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.786646 (E_RNA) where: Base-Base interactions energy: -207.905 where: short stacking energy: -89.108 Base-Backbone interact. energy: 1.961 local terms energy: -106.842943 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -23.343 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: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -308.959058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.959058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.959058 (E_RNA) where: Base-Base interactions energy: -210.975 where: short stacking energy: -87.230 Base-Backbone interact. energy: 1.277 local terms energy: -99.260730 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -15.358 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: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -241.519144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.519144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.519144 (E_RNA) where: Base-Base interactions energy: -150.240 where: short stacking energy: -69.115 Base-Backbone interact. energy: -1.482 local terms energy: -89.797177 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -12.177 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: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -214.745364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.745364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.745364 (E_RNA) where: Base-Base interactions energy: -123.926 where: short stacking energy: -72.428 Base-Backbone interact. energy: 1.172 local terms energy: -91.990536 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -16.690 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: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -119.226954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.226954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.226954 (E_RNA) where: Base-Base interactions energy: -50.719 where: short stacking energy: -50.719 Base-Backbone interact. energy: -0.132 local terms energy: -68.376639 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -375.562701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.562701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.562701 (E_RNA) where: Base-Base interactions energy: -261.719 where: short stacking energy: -102.472 Base-Backbone interact. energy: -0.273 local terms energy: -113.570963 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -26.996 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: 296 Temperature: 0.950000 Total energy: -363.786752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.786752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.786752 (E_RNA) where: Base-Base interactions energy: -246.394 where: short stacking energy: -117.405 Base-Backbone interact. energy: -0.681 local terms energy: -116.711570 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -30.830 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: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -349.599526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.599526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.599526 (E_RNA) where: Base-Base interactions energy: -238.199 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.414 local terms energy: -110.986258 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -350.877991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.877991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.877991 (E_RNA) where: Base-Base interactions energy: -243.436 where: short stacking energy: -90.985 Base-Backbone interact. energy: -0.281 local terms energy: -107.160861 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -343.519362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.519362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.519362 (E_RNA) where: Base-Base interactions energy: -229.237 where: short stacking energy: -108.561 Base-Backbone interact. energy: -0.375 local terms energy: -113.907789 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -13.355 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: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -310.703008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.703008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.703008 (E_RNA) where: Base-Base interactions energy: -212.929 where: short stacking energy: -92.508 Base-Backbone interact. energy: -0.010 local terms energy: -97.764283 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -311.465471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.465471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.465471 (E_RNA) where: Base-Base interactions energy: -210.585 where: short stacking energy: -90.519 Base-Backbone interact. energy: -0.845 local terms energy: -100.035858 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -23.799 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: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -237.752840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.752840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.752840 (E_RNA) where: Base-Base interactions energy: -162.878 where: short stacking energy: -70.582 Base-Backbone interact. energy: 3.415 local terms energy: -78.289774 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -11.267 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -12.197 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: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -223.050604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.050604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.050604 (E_RNA) where: Base-Base interactions energy: -126.056 where: short stacking energy: -73.343 Base-Backbone interact. energy: 1.138 local terms energy: -98.132673 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -110.231692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.231692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.231692 (E_RNA) where: Base-Base interactions energy: -50.569 where: short stacking energy: -43.038 Base-Backbone interact. energy: -0.228 local terms energy: -59.435300 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -372.874715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.874715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.874715 (E_RNA) where: Base-Base interactions energy: -260.867 where: short stacking energy: -104.042 Base-Backbone interact. energy: -0.471 local terms energy: -111.536517 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -357.366728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.366728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.366728 (E_RNA) where: Base-Base interactions energy: -240.088 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.709 local terms energy: -116.570066 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -349.580713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.580713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.580713 (E_RNA) where: Base-Base interactions energy: -230.813 where: short stacking energy: -102.310 Base-Backbone interact. energy: -0.283 local terms energy: -118.485186 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -18.992 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -347.646442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.646442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.646442 (E_RNA) where: Base-Base interactions energy: -240.540 where: short stacking energy: -100.198 Base-Backbone interact. energy: 0.424 local terms energy: -107.529869 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -350.088694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.088694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.088694 (E_RNA) where: Base-Base interactions energy: -249.322 where: short stacking energy: -94.409 Base-Backbone interact. energy: -1.088 local terms energy: -99.678572 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -17.443 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: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -321.516858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.516858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.516858 (E_RNA) where: Base-Base interactions energy: -222.117 where: short stacking energy: -97.049 Base-Backbone interact. energy: -0.271 local terms energy: -99.129008 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -25.265 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: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -307.374081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.374081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.374081 (E_RNA) where: Base-Base interactions energy: -207.233 where: short stacking energy: -92.452 Base-Backbone interact. energy: -0.158 local terms energy: -99.983979 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -15.132 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -255.087645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.087645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.087645 (E_RNA) where: Base-Base interactions energy: -167.566 where: short stacking energy: -92.371 Base-Backbone interact. energy: -0.087 local terms energy: -87.434699 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -19.562 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -197.233540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.233540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.233540 (E_RNA) where: Base-Base interactions energy: -114.300 where: short stacking energy: -67.057 Base-Backbone interact. energy: -0.177 local terms energy: -82.756289 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -110.901149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.901149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.901149 (E_RNA) where: Base-Base interactions energy: -42.725 where: short stacking energy: -34.266 Base-Backbone interact. energy: -2.137 local terms energy: -66.038385 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: 3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -366.233705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.233705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.233705 (E_RNA) where: Base-Base interactions energy: -245.474 where: short stacking energy: -121.250 Base-Backbone interact. energy: -0.929 local terms energy: -119.830845 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -356.273343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.273343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.273343 (E_RNA) where: Base-Base interactions energy: -250.489 where: short stacking energy: -91.306 Base-Backbone interact. energy: -0.073 local terms energy: -105.711227 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -14.145 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: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -368.928844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.928844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.928844 (E_RNA) where: Base-Base interactions energy: -258.797 where: short stacking energy: -119.435 Base-Backbone interact. energy: -0.462 local terms energy: -109.669823 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -16.630 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: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -343.484933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.484933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.484933 (E_RNA) where: Base-Base interactions energy: -223.060 where: short stacking energy: -103.129 Base-Backbone interact. energy: -0.032 local terms energy: -120.393247 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -18.264 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: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -343.850837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.850837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.850837 (E_RNA) where: Base-Base interactions energy: -240.671 where: short stacking energy: -104.671 Base-Backbone interact. energy: 0.919 local terms energy: -104.099206 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -13.969 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: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -339.279421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.279421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.279421 (E_RNA) where: Base-Base interactions energy: -231.908 where: short stacking energy: -89.706 Base-Backbone interact. energy: -0.365 local terms energy: -107.006836 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -299.608482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.608482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.608482 (E_RNA) where: Base-Base interactions energy: -209.601 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.516 local terms energy: -89.491925 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -221.842754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.842754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.842754 (E_RNA) where: Base-Base interactions energy: -138.661 where: short stacking energy: -69.804 Base-Backbone interact. energy: 0.829 local terms energy: -84.011070 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -9.497 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -199.688742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.688742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.688742 (E_RNA) where: Base-Base interactions energy: -109.718 where: short stacking energy: -60.060 Base-Backbone interact. energy: -0.384 local terms energy: -89.586497 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -110.271361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.271361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.271361 (E_RNA) where: Base-Base interactions energy: -48.606 where: short stacking energy: -39.985 Base-Backbone interact. energy: 0.038 local terms energy: -61.703015 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -367.452256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.452256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.452256 (E_RNA) where: Base-Base interactions energy: -242.267 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.115 local terms energy: -125.071049 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -32.465 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: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -363.258192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.258192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.258192 (E_RNA) where: Base-Base interactions energy: -252.651 where: short stacking energy: -98.609 Base-Backbone interact. energy: -1.110 local terms energy: -109.498036 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -356.912885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.912885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.912885 (E_RNA) where: Base-Base interactions energy: -237.301 where: short stacking energy: -110.257 Base-Backbone interact. energy: -0.602 local terms energy: -119.009761 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -19.696 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: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -344.645357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.645357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.645357 (E_RNA) where: Base-Base interactions energy: -223.993 where: short stacking energy: -102.598 Base-Backbone interact. energy: -0.016 local terms energy: -120.635652 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -33.181 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -333.003298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.003298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.003298 (E_RNA) where: Base-Base interactions energy: -228.169 where: short stacking energy: -98.987 Base-Backbone interact. energy: -0.167 local terms energy: -104.667205 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -320.426719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.426719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.426719 (E_RNA) where: Base-Base interactions energy: -215.644 where: short stacking energy: -94.722 Base-Backbone interact. energy: -0.392 local terms energy: -104.391184 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -319.087907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.087907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.087907 (E_RNA) where: Base-Base interactions energy: -214.205 where: short stacking energy: -85.661 Base-Backbone interact. energy: -0.149 local terms energy: -104.734392 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -222.922783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.922783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.922783 (E_RNA) where: Base-Base interactions energy: -141.001 where: short stacking energy: -60.443 Base-Backbone interact. energy: 1.457 local terms energy: -83.378529 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -211.098433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.098433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.098433 (E_RNA) where: Base-Base interactions energy: -130.241 where: short stacking energy: -66.770 Base-Backbone interact. energy: 0.053 local terms energy: -80.910695 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -108.558733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.558733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.558733 (E_RNA) where: Base-Base interactions energy: -33.972 where: short stacking energy: -31.649 Base-Backbone interact. energy: 0.407 local terms energy: -74.993588 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -3.023 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: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -367.419856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.419856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.419856 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -94.516 Base-Backbone interact. energy: -0.354 local terms energy: -102.035654 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -342.593334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.593334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.593334 (E_RNA) where: Base-Base interactions energy: -230.102 where: short stacking energy: -103.472 Base-Backbone interact. energy: -0.018 local terms energy: -112.473168 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -338.494021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.494021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.494021 (E_RNA) where: Base-Base interactions energy: -230.564 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.466 local terms energy: -107.464371 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -30.569 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -354.677204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.677204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.677204 (E_RNA) where: Base-Base interactions energy: -239.472 where: short stacking energy: -112.162 Base-Backbone interact. energy: -1.043 local terms energy: -114.161925 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -328.307828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.307828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.307828 (E_RNA) where: Base-Base interactions energy: -218.443 where: short stacking energy: -92.017 Base-Backbone interact. energy: -0.041 local terms energy: -109.824018 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -297.072955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.072955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.072955 (E_RNA) where: Base-Base interactions energy: -197.534 where: short stacking energy: -81.823 Base-Backbone interact. energy: -0.429 local terms energy: -99.109955 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -296.044296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.044296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.044296 (E_RNA) where: Base-Base interactions energy: -191.109 where: short stacking energy: -85.286 Base-Backbone interact. energy: -0.205 local terms energy: -104.730984 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -14.119 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: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -197.204365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.204365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.204365 (E_RNA) where: Base-Base interactions energy: -109.551 where: short stacking energy: -58.625 Base-Backbone interact. energy: -0.679 local terms energy: -86.974738 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -14.385 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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -193.721811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.721811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.721811 (E_RNA) where: Base-Base interactions energy: -120.694 where: short stacking energy: -66.877 Base-Backbone interact. energy: -0.411 local terms energy: -72.616653 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -114.291302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.291302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.291302 (E_RNA) where: Base-Base interactions energy: -45.927 where: short stacking energy: -45.333 Base-Backbone interact. energy: -0.115 local terms energy: -68.249231 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -3.637 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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -387.924028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.924028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.924028 (E_RNA) where: Base-Base interactions energy: -276.309 where: short stacking energy: -100.758 Base-Backbone interact. energy: -0.719 local terms energy: -110.895847 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -17.331 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: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -348.173594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.173594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.173594 (E_RNA) where: Base-Base interactions energy: -234.589 where: short stacking energy: -109.649 Base-Backbone interact. energy: -0.045 local terms energy: -113.540128 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -337.411442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.411442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.411442 (E_RNA) where: Base-Base interactions energy: -221.137 where: short stacking energy: -98.258 Base-Backbone interact. energy: 0.194 local terms energy: -116.468007 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.204 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: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -342.240345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.240345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.240345 (E_RNA) where: Base-Base interactions energy: -232.055 where: short stacking energy: -105.991 Base-Backbone interact. energy: -0.311 local terms energy: -109.874175 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -341.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.123038 (E_RNA) where: Base-Base interactions energy: -243.228 where: short stacking energy: -99.084 Base-Backbone interact. energy: -0.254 local terms energy: -97.641128 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -292.920232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.920232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.920232 (E_RNA) where: Base-Base interactions energy: -197.194 where: short stacking energy: -83.729 Base-Backbone interact. energy: -1.281 local terms energy: -94.445889 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -12.070 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: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -316.221978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.221978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.221978 (E_RNA) where: Base-Base interactions energy: -211.050 where: short stacking energy: -91.515 Base-Backbone interact. energy: -0.531 local terms energy: -104.641000 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -249.714771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.714771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.714771 (E_RNA) where: Base-Base interactions energy: -156.002 where: short stacking energy: -71.265 Base-Backbone interact. energy: -0.290 local terms energy: -93.422751 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -190.015121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.015121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.015121 (E_RNA) where: Base-Base interactions energy: -111.634 where: short stacking energy: -71.011 Base-Backbone interact. energy: -0.616 local terms energy: -77.765399 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -3.061 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -116.834926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.834926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.834926 (E_RNA) where: Base-Base interactions energy: -42.387 where: short stacking energy: -42.387 Base-Backbone interact. energy: -0.220 local terms energy: -74.228125 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -349.183482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.183482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.183482 (E_RNA) where: Base-Base interactions energy: -237.105 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.376 local terms energy: -111.702068 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -14.990 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: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -363.398105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.398105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.398105 (E_RNA) where: Base-Base interactions energy: -249.031 where: short stacking energy: -96.843 Base-Backbone interact. energy: -0.121 local terms energy: -114.245811 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -21.702 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: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -346.231721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.231721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.231721 (E_RNA) where: Base-Base interactions energy: -234.347 where: short stacking energy: -86.845 Base-Backbone interact. energy: -0.298 local terms energy: -111.587135 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -22.544 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: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -327.618019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.618019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.618019 (E_RNA) where: Base-Base interactions energy: -226.668 where: short stacking energy: -98.355 Base-Backbone interact. energy: -0.049 local terms energy: -100.901098 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -323.148124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.148124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.148124 (E_RNA) where: Base-Base interactions energy: -225.472 where: short stacking energy: -84.665 Base-Backbone interact. energy: -0.438 local terms energy: -97.238116 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -17.922 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: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -289.107395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.107395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.107395 (E_RNA) where: Base-Base interactions energy: -193.491 where: short stacking energy: -73.963 Base-Backbone interact. energy: 1.654 local terms energy: -97.270759 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -19.081 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: 302 Temperature: 1.200000 Total energy: -311.505414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.505414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.505414 (E_RNA) where: Base-Base interactions energy: -216.759 where: short stacking energy: -92.537 Base-Backbone interact. energy: -0.232 local terms energy: -94.514467 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -231.994897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.994897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.994897 (E_RNA) where: Base-Base interactions energy: -148.905 where: short stacking energy: -78.018 Base-Backbone interact. energy: -0.048 local terms energy: -83.042559 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -178.646501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.646501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.646501 (E_RNA) where: Base-Base interactions energy: -105.081 where: short stacking energy: -55.610 Base-Backbone interact. energy: -0.296 local terms energy: -73.269110 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -6.817 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -9.232 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: 302 Temperature: 1.350000 Total energy: -116.739812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.739812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.739812 (E_RNA) where: Base-Base interactions energy: -42.335 where: short stacking energy: -42.335 Base-Backbone interact. energy: 0.006 local terms energy: -74.410200 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -363.471891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.471891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.471891 (E_RNA) where: Base-Base interactions energy: -247.360 where: short stacking energy: -114.316 Base-Backbone interact. energy: 0.659 local terms energy: -116.771036 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -370.309225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.309225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.309225 (E_RNA) where: Base-Base interactions energy: -255.588 where: short stacking energy: -95.444 Base-Backbone interact. energy: -0.241 local terms energy: -114.481002 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -355.866328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.866328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.866328 (E_RNA) where: Base-Base interactions energy: -241.624 where: short stacking energy: -117.392 Base-Backbone interact. energy: 0.082 local terms energy: -114.325025 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -361.652136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.652136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.652136 (E_RNA) where: Base-Base interactions energy: -244.661 where: short stacking energy: -117.258 Base-Backbone interact. energy: -0.239 local terms energy: -116.751716 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -19.685 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -329.072565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.072565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.072565 (E_RNA) where: Base-Base interactions energy: -227.793 where: short stacking energy: -100.075 Base-Backbone interact. energy: -0.183 local terms energy: -101.096340 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -306.506027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.506027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.506027 (E_RNA) where: Base-Base interactions energy: -210.255 where: short stacking energy: -82.182 Base-Backbone interact. energy: -0.212 local terms energy: -96.039535 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -302.083140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.083140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.083140 (E_RNA) where: Base-Base interactions energy: -203.065 where: short stacking energy: -79.346 Base-Backbone interact. energy: -0.462 local terms energy: -98.555813 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -213.412299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.412299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.412299 (E_RNA) where: Base-Base interactions energy: -119.071 where: short stacking energy: -57.086 Base-Backbone interact. energy: -0.262 local terms energy: -94.079237 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -11.886 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -204.162954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.162954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.162954 (E_RNA) where: Base-Base interactions energy: -126.294 where: short stacking energy: -57.925 Base-Backbone interact. energy: -0.227 local terms energy: -77.641453 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -11.835 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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -128.336209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.336209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.336209 (E_RNA) where: Base-Base interactions energy: -50.984 where: short stacking energy: -47.628 Base-Backbone interact. energy: 3.132 local terms energy: -80.484782 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -369.337348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.337348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.337348 (E_RNA) where: Base-Base interactions energy: -259.909 where: short stacking energy: -102.447 Base-Backbone interact. energy: -0.291 local terms energy: -109.137395 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -27.973 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: 304 Temperature: 0.950000 Total energy: -352.687778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.687778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.687778 (E_RNA) where: Base-Base interactions energy: -238.278 where: short stacking energy: -106.291 Base-Backbone interact. energy: -0.163 local terms energy: -114.246701 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -15.189 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: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -351.741288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.741288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.741288 (E_RNA) where: Base-Base interactions energy: -234.960 where: short stacking energy: -113.531 Base-Backbone interact. energy: -0.006 local terms energy: -116.774868 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -349.396141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.396141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.396141 (E_RNA) where: Base-Base interactions energy: -228.365 where: short stacking energy: -108.070 Base-Backbone interact. energy: -0.641 local terms energy: -120.390247 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -19.035 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -326.828006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.828006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.828006 (E_RNA) where: Base-Base interactions energy: -217.136 where: short stacking energy: -93.147 Base-Backbone interact. energy: 0.791 local terms energy: -110.483663 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -320.959981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.959981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.959981 (E_RNA) where: Base-Base interactions energy: -209.518 where: short stacking energy: -95.934 Base-Backbone interact. energy: -0.248 local terms energy: -111.193202 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -333.686422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.686422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.686422 (E_RNA) where: Base-Base interactions energy: -234.389 where: short stacking energy: -90.248 Base-Backbone interact. energy: -0.421 local terms energy: -98.876412 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -21.666 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: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -216.457230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.457230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.457230 (E_RNA) where: Base-Base interactions energy: -125.527 where: short stacking energy: -68.019 Base-Backbone interact. energy: -0.046 local terms energy: -90.884342 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -237.469172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.469172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.469172 (E_RNA) where: Base-Base interactions energy: -155.765 where: short stacking energy: -65.520 Base-Backbone interact. energy: -1.109 local terms energy: -80.594581 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -110.561072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.561072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.561072 (E_RNA) where: Base-Base interactions energy: -37.413 where: short stacking energy: -35.270 Base-Backbone interact. energy: -0.091 local terms energy: -73.056581 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -4.230 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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -376.164847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.164847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.164847 (E_RNA) where: Base-Base interactions energy: -266.715 where: short stacking energy: -104.890 Base-Backbone interact. energy: 0.801 local terms energy: -110.250660 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -15.060 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: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -343.325006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.325006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.325006 (E_RNA) where: Base-Base interactions energy: -226.190 where: short stacking energy: -96.745 Base-Backbone interact. energy: -0.019 local terms energy: -117.115180 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -18.038 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: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -335.565092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.565092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.565092 (E_RNA) where: Base-Base interactions energy: -227.445 where: short stacking energy: -108.960 Base-Backbone interact. energy: 0.633 local terms energy: -108.753090 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -325.021355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.021355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.021355 (E_RNA) where: Base-Base interactions energy: -223.908 where: short stacking energy: -96.471 Base-Backbone interact. energy: -0.068 local terms energy: -101.045868 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -26.274 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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -327.321084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.321084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.321084 (E_RNA) where: Base-Base interactions energy: -218.302 where: short stacking energy: -95.782 Base-Backbone interact. energy: -0.111 local terms energy: -108.907935 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -16.925 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: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -334.379289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.379289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.379289 (E_RNA) where: Base-Base interactions energy: -235.752 where: short stacking energy: -86.159 Base-Backbone interact. energy: -0.218 local terms energy: -98.408989 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -321.111090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.111090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.111090 (E_RNA) where: Base-Base interactions energy: -218.261 where: short stacking energy: -100.633 Base-Backbone interact. energy: -2.531 local terms energy: -100.319454 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -221.784127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.784127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.784127 (E_RNA) where: Base-Base interactions energy: -126.420 where: short stacking energy: -60.019 Base-Backbone interact. energy: -0.293 local terms energy: -95.070321 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -205.148784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.148784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.148784 (E_RNA) where: Base-Base interactions energy: -127.751 where: short stacking energy: -57.367 Base-Backbone interact. energy: -0.240 local terms energy: -77.157313 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -179.042844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.042844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.042844 (E_RNA) where: Base-Base interactions energy: -94.848 where: short stacking energy: -49.821 Base-Backbone interact. energy: -1.210 local terms energy: -82.984282 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -352.371589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.371589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.371589 (E_RNA) where: Base-Base interactions energy: -233.631 where: short stacking energy: -107.313 Base-Backbone interact. energy: -0.352 local terms energy: -118.388117 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -18.643 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: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -365.984568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.984568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.984568 (E_RNA) where: Base-Base interactions energy: -256.515 where: short stacking energy: -91.303 Base-Backbone interact. energy: -0.676 local terms energy: -108.793281 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -330.345975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.345975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.345975 (E_RNA) where: Base-Base interactions energy: -225.284 where: short stacking energy: -104.831 Base-Backbone interact. energy: -0.520 local terms energy: -104.541960 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -24.409 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -333.720875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.720875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.720875 (E_RNA) where: Base-Base interactions energy: -233.486 where: short stacking energy: -109.090 Base-Backbone interact. energy: -1.048 local terms energy: -99.186580 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -351.694921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.694921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.694921 (E_RNA) where: Base-Base interactions energy: -244.818 where: short stacking energy: -94.125 Base-Backbone interact. energy: -0.180 local terms energy: -106.697071 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -12.426 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: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -316.118073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.118073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.118073 (E_RNA) where: Base-Base interactions energy: -207.781 where: short stacking energy: -86.086 Base-Backbone interact. energy: -0.215 local terms energy: -108.121715 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -313.879227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.879227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.879227 (E_RNA) where: Base-Base interactions energy: -209.803 where: short stacking energy: -90.974 Base-Backbone interact. energy: -1.027 local terms energy: -103.049382 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -228.388782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.388782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.388782 (E_RNA) where: Base-Base interactions energy: -133.852 where: short stacking energy: -63.135 Base-Backbone interact. energy: -0.644 local terms energy: -93.892436 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -15.524 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -210.341569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.341569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.341569 (E_RNA) where: Base-Base interactions energy: -123.950 where: short stacking energy: -60.131 Base-Backbone interact. energy: -0.168 local terms energy: -86.223321 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -166.318730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.318730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.318730 (E_RNA) where: Base-Base interactions energy: -96.804 where: short stacking energy: -41.818 Base-Backbone interact. energy: -0.276 local terms energy: -69.238387 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -348.313751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.313751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.313751 (E_RNA) where: Base-Base interactions energy: -231.627 where: short stacking energy: -106.428 Base-Backbone interact. energy: -0.750 local terms energy: -115.936972 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -28.327 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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -367.123269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.123269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.123269 (E_RNA) where: Base-Base interactions energy: -254.918 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.362 local terms energy: -111.842910 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -22.564 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: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -340.539422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.539422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.539422 (E_RNA) where: Base-Base interactions energy: -235.609 where: short stacking energy: -105.108 Base-Backbone interact. energy: -0.316 local terms energy: -104.614430 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -361.744621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.744621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.744621 (E_RNA) where: Base-Base interactions energy: -256.605 where: short stacking energy: -98.552 Base-Backbone interact. energy: -0.224 local terms energy: -104.915808 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -332.829783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.829783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.829783 (E_RNA) where: Base-Base interactions energy: -217.556 where: short stacking energy: -108.200 Base-Backbone interact. energy: -0.292 local terms energy: -114.981717 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -319.151712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.151712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.151712 (E_RNA) where: Base-Base interactions energy: -220.295 where: short stacking energy: -91.258 Base-Backbone interact. energy: -0.395 local terms energy: -98.461218 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -22.449 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: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -329.202606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.202606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.202606 (E_RNA) where: Base-Base interactions energy: -236.613 where: short stacking energy: -96.187 Base-Backbone interact. energy: 3.109 local terms energy: -95.698788 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -217.136599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.136599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.136599 (E_RNA) where: Base-Base interactions energy: -127.568 where: short stacking energy: -61.122 Base-Backbone interact. energy: -0.453 local terms energy: -89.115290 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -187.215904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.215904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.215904 (E_RNA) where: Base-Base interactions energy: -110.605 where: short stacking energy: -56.799 Base-Backbone interact. energy: -0.365 local terms energy: -76.245825 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -128.895832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.895832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.895832 (E_RNA) where: Base-Base interactions energy: -59.029 where: short stacking energy: -33.291 Base-Backbone interact. energy: -1.446 local terms energy: -68.420942 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: 1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -374.182649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.182649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.182649 (E_RNA) where: Base-Base interactions energy: -268.139 where: short stacking energy: -101.449 Base-Backbone interact. energy: -0.748 local terms energy: -105.295914 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -18.427 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: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -357.435872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.435872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.435872 (E_RNA) where: Base-Base interactions energy: -245.431 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.108 local terms energy: -111.896756 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -367.299308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.299308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.299308 (E_RNA) where: Base-Base interactions energy: -256.528 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.640 local terms energy: -110.130486 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -17.112 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: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -341.189204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.189204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.189204 (E_RNA) where: Base-Base interactions energy: -223.740 where: short stacking energy: -104.627 Base-Backbone interact. energy: -0.158 local terms energy: -117.290970 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -328.126912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.126912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.126912 (E_RNA) where: Base-Base interactions energy: -223.707 where: short stacking energy: -91.370 Base-Backbone interact. energy: -0.423 local terms energy: -103.997485 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -318.779566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.779566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.779566 (E_RNA) where: Base-Base interactions energy: -231.042 where: short stacking energy: -102.829 Base-Backbone interact. energy: -0.077 local terms energy: -87.660475 where: bonds (distance) C4'-P energy: -4.073 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -303.737593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.737593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.737593 (E_RNA) where: Base-Base interactions energy: -210.097 where: short stacking energy: -89.008 Base-Backbone interact. energy: -0.107 local terms energy: -93.532837 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -242.193614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.193614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.193614 (E_RNA) where: Base-Base interactions energy: -147.219 where: short stacking energy: -76.177 Base-Backbone interact. energy: -0.170 local terms energy: -94.804876 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -202.780323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.780323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.780323 (E_RNA) where: Base-Base interactions energy: -119.624 where: short stacking energy: -51.495 Base-Backbone interact. energy: -0.154 local terms energy: -83.001878 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -14.888 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: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -117.438443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.438443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.438443 (E_RNA) where: Base-Base interactions energy: -43.838 where: short stacking energy: -39.811 Base-Backbone interact. energy: -0.315 local terms energy: -73.285900 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -372.194056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.194056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.194056 (E_RNA) where: Base-Base interactions energy: -258.289 where: short stacking energy: -95.286 Base-Backbone interact. energy: -0.144 local terms energy: -113.761755 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -373.663380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.663380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.663380 (E_RNA) where: Base-Base interactions energy: -249.499 where: short stacking energy: -104.906 Base-Backbone interact. energy: -0.511 local terms energy: -123.653275 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -343.606031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.606031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.606031 (E_RNA) where: Base-Base interactions energy: -231.336 where: short stacking energy: -111.219 Base-Backbone interact. energy: -0.056 local terms energy: -112.213491 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -16.787 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -334.375255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.375255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.375255 (E_RNA) where: Base-Base interactions energy: -235.814 where: short stacking energy: -105.322 Base-Backbone interact. energy: -0.087 local terms energy: -98.473527 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -318.727069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.727069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.727069 (E_RNA) where: Base-Base interactions energy: -213.328 where: short stacking energy: -91.688 Base-Backbone interact. energy: -0.987 local terms energy: -104.412084 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -318.292397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.292397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.292397 (E_RNA) where: Base-Base interactions energy: -223.679 where: short stacking energy: -97.564 Base-Backbone interact. energy: -0.075 local terms energy: -94.538980 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -316.623455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.623455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.623455 (E_RNA) where: Base-Base interactions energy: -209.893 where: short stacking energy: -97.229 Base-Backbone interact. energy: -0.053 local terms energy: -106.677541 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -208.060429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.060429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.060429 (E_RNA) where: Base-Base interactions energy: -127.260 where: short stacking energy: -60.650 Base-Backbone interact. energy: -0.278 local terms energy: -80.521815 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -220.830285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.830285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.830285 (E_RNA) where: Base-Base interactions energy: -123.774 where: short stacking energy: -63.252 Base-Backbone interact. energy: -0.080 local terms energy: -96.976530 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -106.914679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.914679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.914679 (E_RNA) where: Base-Base interactions energy: -34.043 where: short stacking energy: -33.981 Base-Backbone interact. energy: 0.203 local terms energy: -73.075459 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -17.196 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: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -373.806196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.806196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.806196 (E_RNA) where: Base-Base interactions energy: -266.078 where: short stacking energy: -101.943 Base-Backbone interact. energy: -0.546 local terms energy: -107.182767 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -370.721829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.721829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.721829 (E_RNA) where: Base-Base interactions energy: -259.210 where: short stacking energy: -93.817 Base-Backbone interact. energy: -0.392 local terms energy: -111.120510 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -347.303608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.303608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.303608 (E_RNA) where: Base-Base interactions energy: -226.596 where: short stacking energy: -105.950 Base-Backbone interact. energy: -0.440 local terms energy: -120.267572 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -22.517 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: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -336.218504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.218504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.218504 (E_RNA) where: Base-Base interactions energy: -231.038 where: short stacking energy: -102.294 Base-Backbone interact. energy: -0.129 local terms energy: -105.051469 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -324.546937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.546937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.546937 (E_RNA) where: Base-Base interactions energy: -223.755 where: short stacking energy: -103.320 Base-Backbone interact. energy: -0.361 local terms energy: -100.430951 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -312.425917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.425917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.425917 (E_RNA) where: Base-Base interactions energy: -213.259 where: short stacking energy: -91.271 Base-Backbone interact. energy: -0.531 local terms energy: -98.636068 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -13.036 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: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -333.644790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.644790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.644790 (E_RNA) where: Base-Base interactions energy: -223.548 where: short stacking energy: -102.836 Base-Backbone interact. energy: -0.434 local terms energy: -109.662058 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -16.495 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: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -206.816963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.816963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.816963 (E_RNA) where: Base-Base interactions energy: -127.117 where: short stacking energy: -56.487 Base-Backbone interact. energy: -0.186 local terms energy: -79.514213 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -4.983 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: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -183.926144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.926144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.926144 (E_RNA) where: Base-Base interactions energy: -103.437 where: short stacking energy: -52.711 Base-Backbone interact. energy: -0.080 local terms energy: -80.409013 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -9.334 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -133.164233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.164233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.164233 (E_RNA) where: Base-Base interactions energy: -60.667 where: short stacking energy: -47.319 Base-Backbone interact. energy: -0.913 local terms energy: -71.584693 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -373.177251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.177251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.177251 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -100.690 Base-Backbone interact. energy: -0.173 local terms energy: -116.063733 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -368.450206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.450206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.450206 (E_RNA) where: Base-Base interactions energy: -258.767 where: short stacking energy: -98.005 Base-Backbone interact. energy: -0.148 local terms energy: -109.535868 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -26.758 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: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -343.318927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.318927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.318927 (E_RNA) where: Base-Base interactions energy: -232.449 where: short stacking energy: -107.660 Base-Backbone interact. energy: -0.187 local terms energy: -110.682762 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -329.745441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.745441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.745441 (E_RNA) where: Base-Base interactions energy: -227.011 where: short stacking energy: -98.296 Base-Backbone interact. energy: -0.092 local terms energy: -102.642899 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -25.548 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: 311 Temperature: 1.100000 Total energy: -325.835504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.835504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.835504 (E_RNA) where: Base-Base interactions energy: -225.892 where: short stacking energy: -94.408 Base-Backbone interact. energy: -0.283 local terms energy: -99.660610 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -14.645 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: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -319.163425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.163425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.163425 (E_RNA) where: Base-Base interactions energy: -214.785 where: short stacking energy: -92.568 Base-Backbone interact. energy: -0.856 local terms energy: -103.522230 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -9.600 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: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -317.861908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.861908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.861908 (E_RNA) where: Base-Base interactions energy: -211.735 where: short stacking energy: -99.838 Base-Backbone interact. energy: -0.291 local terms energy: -105.836511 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -204.678756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.678756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.678756 (E_RNA) where: Base-Base interactions energy: -114.928 where: short stacking energy: -58.898 Base-Backbone interact. energy: -0.169 local terms energy: -89.581800 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -12.415 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: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -208.263618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.263618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.263618 (E_RNA) where: Base-Base interactions energy: -120.936 where: short stacking energy: -63.573 Base-Backbone interact. energy: -2.158 local terms energy: -85.169730 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -124.706249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.706249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.706249 (E_RNA) where: Base-Base interactions energy: -39.686 where: short stacking energy: -38.706 Base-Backbone interact. energy: 0.739 local terms energy: -85.758418 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -11.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -364.914286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.914286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.914286 (E_RNA) where: Base-Base interactions energy: -250.351 where: short stacking energy: -102.740 Base-Backbone interact. energy: -0.669 local terms energy: -113.894334 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -374.240400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.240400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.240400 (E_RNA) where: Base-Base interactions energy: -263.558 where: short stacking energy: -100.867 Base-Backbone interact. energy: -0.187 local terms energy: -110.495681 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -356.809133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.809133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.809133 (E_RNA) where: Base-Base interactions energy: -240.542 where: short stacking energy: -115.493 Base-Backbone interact. energy: -2.353 local terms energy: -113.913832 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -330.106053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.106053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.106053 (E_RNA) where: Base-Base interactions energy: -219.142 where: short stacking energy: -87.198 Base-Backbone interact. energy: -0.546 local terms energy: -110.418207 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -18.904 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -325.494105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.494105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.494105 (E_RNA) where: Base-Base interactions energy: -221.397 where: short stacking energy: -104.010 Base-Backbone interact. energy: -0.953 local terms energy: -103.144097 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -13.433 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: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -319.482399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.482399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.482399 (E_RNA) where: Base-Base interactions energy: -220.611 where: short stacking energy: -91.101 Base-Backbone interact. energy: 0.490 local terms energy: -99.361526 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -324.618002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.618002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.618002 (E_RNA) where: Base-Base interactions energy: -205.519 where: short stacking energy: -91.159 Base-Backbone interact. energy: -0.184 local terms energy: -118.914373 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -29.899 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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -188.872929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.872929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.872929 (E_RNA) where: Base-Base interactions energy: -109.570 where: short stacking energy: -62.149 Base-Backbone interact. energy: -0.438 local terms energy: -78.864656 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -212.785120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.785120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.785120 (E_RNA) where: Base-Base interactions energy: -125.719 where: short stacking energy: -61.560 Base-Backbone interact. energy: -0.038 local terms energy: -87.027258 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -111.227494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.227494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.227494 (E_RNA) where: Base-Base interactions energy: -45.556 where: short stacking energy: -30.456 Base-Backbone interact. energy: -0.050 local terms energy: -65.620994 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: 1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -381.683380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.683380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.683380 (E_RNA) where: Base-Base interactions energy: -268.174 where: short stacking energy: -102.832 Base-Backbone interact. energy: -0.677 local terms energy: -112.832219 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -346.708701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.708701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.708701 (E_RNA) where: Base-Base interactions energy: -225.462 where: short stacking energy: -98.400 Base-Backbone interact. energy: -0.699 local terms energy: -120.547779 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -29.539 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: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -361.286571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.286571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.286571 (E_RNA) where: Base-Base interactions energy: -266.075 where: short stacking energy: -106.201 Base-Backbone interact. energy: 0.880 local terms energy: -96.092420 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -338.024668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.024668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.024668 (E_RNA) where: Base-Base interactions energy: -231.317 where: short stacking energy: -102.809 Base-Backbone interact. energy: -0.258 local terms energy: -106.450097 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -324.102887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.102887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.102887 (E_RNA) where: Base-Base interactions energy: -209.871 where: short stacking energy: -99.035 Base-Backbone interact. energy: 1.373 local terms energy: -115.604967 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -316.340413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.340413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.340413 (E_RNA) where: Base-Base interactions energy: -211.655 where: short stacking energy: -90.153 Base-Backbone interact. energy: -0.016 local terms energy: -104.670229 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.426 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: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -306.434965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.434965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.434965 (E_RNA) where: Base-Base interactions energy: -210.887 where: short stacking energy: -88.287 Base-Backbone interact. energy: -0.336 local terms energy: -95.212264 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -220.261350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.261350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.261350 (E_RNA) where: Base-Base interactions energy: -135.359 where: short stacking energy: -64.484 Base-Backbone interact. energy: 0.199 local terms energy: -85.101795 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -201.532314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.532314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.532314 (E_RNA) where: Base-Base interactions energy: -125.844 where: short stacking energy: -56.212 Base-Backbone interact. energy: -0.393 local terms energy: -75.295623 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -8.220 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -12.716 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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -121.014488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.014488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.014488 (E_RNA) where: Base-Base interactions energy: -54.122 where: short stacking energy: -41.004 Base-Backbone interact. energy: 0.256 local terms energy: -67.148581 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -9.556 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -374.850954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.850954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.850954 (E_RNA) where: Base-Base interactions energy: -254.693 where: short stacking energy: -104.496 Base-Backbone interact. energy: -0.219 local terms energy: -119.939064 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -15.644 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -347.142646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.142646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.142646 (E_RNA) where: Base-Base interactions energy: -228.779 where: short stacking energy: -108.469 Base-Backbone interact. energy: -0.090 local terms energy: -118.273433 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -27.649 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -335.196179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.196179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.196179 (E_RNA) where: Base-Base interactions energy: -229.737 where: short stacking energy: -108.100 Base-Backbone interact. energy: -0.116 local terms energy: -105.342974 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -358.209023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.209023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.209023 (E_RNA) where: Base-Base interactions energy: -245.383 where: short stacking energy: -93.296 Base-Backbone interact. energy: -0.545 local terms energy: -112.281105 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -335.606237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.606237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.606237 (E_RNA) where: Base-Base interactions energy: -229.726 where: short stacking energy: -103.430 Base-Backbone interact. energy: -0.629 local terms energy: -105.250970 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -14.543 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: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -316.074567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.074567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.074567 (E_RNA) where: Base-Base interactions energy: -216.881 where: short stacking energy: -90.528 Base-Backbone interact. energy: -0.243 local terms energy: -98.951223 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -314.750378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.750378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.750378 (E_RNA) where: Base-Base interactions energy: -207.246 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.276 local terms energy: -107.228285 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -226.685529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.685529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.685529 (E_RNA) where: Base-Base interactions energy: -137.889 where: short stacking energy: -70.299 Base-Backbone interact. energy: -0.355 local terms energy: -88.440863 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -182.846101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.846101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.846101 (E_RNA) where: Base-Base interactions energy: -107.382 where: short stacking energy: -52.065 Base-Backbone interact. energy: 0.488 local terms energy: -75.952675 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -8.754 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: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -116.583785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.583785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.583785 (E_RNA) where: Base-Base interactions energy: -55.110 where: short stacking energy: -41.077 Base-Backbone interact. energy: -0.215 local terms energy: -61.258918 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -10.632 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -374.397521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.397521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.397521 (E_RNA) where: Base-Base interactions energy: -258.675 where: short stacking energy: -106.205 Base-Backbone interact. energy: -0.853 local terms energy: -114.869447 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -345.502068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.502068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.502068 (E_RNA) where: Base-Base interactions energy: -229.506 where: short stacking energy: -103.882 Base-Backbone interact. energy: 1.175 local terms energy: -117.170955 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -12.727 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: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -349.769665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.769665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.769665 (E_RNA) where: Base-Base interactions energy: -239.036 where: short stacking energy: -112.989 Base-Backbone interact. energy: -0.631 local terms energy: -110.103047 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -337.243653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.243653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.243653 (E_RNA) where: Base-Base interactions energy: -239.250 where: short stacking energy: -98.069 Base-Backbone interact. energy: -0.598 local terms energy: -97.395993 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -346.579874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.579874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.579874 (E_RNA) where: Base-Base interactions energy: -242.645 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.921 local terms energy: -103.013134 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -23.481 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: 315 Temperature: 1.150000 Total energy: -314.696237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.696237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.696237 (E_RNA) where: Base-Base interactions energy: -208.342 where: short stacking energy: -86.925 Base-Backbone interact. energy: -0.090 local terms energy: -106.264368 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -23.359 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: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -289.675599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.675599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.675599 (E_RNA) where: Base-Base interactions energy: -200.378 where: short stacking energy: -88.091 Base-Backbone interact. energy: -0.004 local terms energy: -89.293001 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -7.842 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: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -220.113124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.113124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.113124 (E_RNA) where: Base-Base interactions energy: -132.431 where: short stacking energy: -61.399 Base-Backbone interact. energy: -0.694 local terms energy: -86.987991 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -197.544930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.544930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.544930 (E_RNA) where: Base-Base interactions energy: -124.399 where: short stacking energy: -63.666 Base-Backbone interact. energy: 0.066 local terms energy: -73.212178 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -118.640655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.640655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.640655 (E_RNA) where: Base-Base interactions energy: -46.305 where: short stacking energy: -38.393 Base-Backbone interact. energy: -0.211 local terms energy: -72.124994 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -374.784331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.784331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.784331 (E_RNA) where: Base-Base interactions energy: -261.198 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.411 local terms energy: -113.175891 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -343.045332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.045332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.045332 (E_RNA) where: Base-Base interactions energy: -226.421 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.428 local terms energy: -116.196425 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -351.859261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.859261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.859261 (E_RNA) where: Base-Base interactions energy: -228.477 where: short stacking energy: -98.359 Base-Backbone interact. energy: -1.136 local terms energy: -122.246533 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -28.555 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -348.989325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.989325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.989325 (E_RNA) where: Base-Base interactions energy: -232.542 where: short stacking energy: -107.096 Base-Backbone interact. energy: -0.341 local terms energy: -116.106283 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -356.212603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.212603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.212603 (E_RNA) where: Base-Base interactions energy: -248.346 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.966 local terms energy: -106.900700 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -25.956 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: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -315.200322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.200322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.200322 (E_RNA) where: Base-Base interactions energy: -217.154 where: short stacking energy: -83.370 Base-Backbone interact. energy: 0.278 local terms energy: -98.324562 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -281.215108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.215108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.215108 (E_RNA) where: Base-Base interactions energy: -181.985 where: short stacking energy: -82.707 Base-Backbone interact. energy: -0.265 local terms energy: -98.964733 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -207.554110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.554110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.554110 (E_RNA) where: Base-Base interactions energy: -128.058 where: short stacking energy: -67.394 Base-Backbone interact. energy: -0.059 local terms energy: -79.437559 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -202.146191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.146191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.146191 (E_RNA) where: Base-Base interactions energy: -110.421 where: short stacking energy: -60.340 Base-Backbone interact. energy: -0.006 local terms energy: -91.719211 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -13.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -111.499785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.499785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.499785 (E_RNA) where: Base-Base interactions energy: -47.639 where: short stacking energy: -44.239 Base-Backbone interact. energy: 0.135 local terms energy: -63.995639 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -14.340 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: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -382.555713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.555713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.555713 (E_RNA) where: Base-Base interactions energy: -275.247 where: short stacking energy: -101.934 Base-Backbone interact. energy: 2.016 local terms energy: -109.324755 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -338.924362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.924362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.924362 (E_RNA) where: Base-Base interactions energy: -235.134 where: short stacking energy: -95.850 Base-Backbone interact. energy: 0.111 local terms energy: -103.901545 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -350.478664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.478664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.478664 (E_RNA) where: Base-Base interactions energy: -239.191 where: short stacking energy: -106.894 Base-Backbone interact. energy: -0.039 local terms energy: -111.249083 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -355.528287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.528287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.528287 (E_RNA) where: Base-Base interactions energy: -246.611 where: short stacking energy: -93.773 Base-Backbone interact. energy: 0.051 local terms energy: -108.968424 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -330.118980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.118980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.118980 (E_RNA) where: Base-Base interactions energy: -226.250 where: short stacking energy: -106.721 Base-Backbone interact. energy: -0.002 local terms energy: -103.866454 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -28.528 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: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -267.454096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.454096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.454096 (E_RNA) where: Base-Base interactions energy: -173.707 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.556 local terms energy: -93.190612 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -311.755866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.755866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.755866 (E_RNA) where: Base-Base interactions energy: -211.446 where: short stacking energy: -87.779 Base-Backbone interact. energy: -0.879 local terms energy: -99.431329 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -185.830076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.830076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.830076 (E_RNA) where: Base-Base interactions energy: -102.591 where: short stacking energy: -51.201 Base-Backbone interact. energy: 1.858 local terms energy: -85.097385 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -14.343 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: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -224.033932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.033932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.033932 (E_RNA) where: Base-Base interactions energy: -137.096 where: short stacking energy: -70.216 Base-Backbone interact. energy: -0.099 local terms energy: -86.838979 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -103.776625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.776625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.776625 (E_RNA) where: Base-Base interactions energy: -31.592 where: short stacking energy: -28.747 Base-Backbone interact. energy: -0.245 local terms energy: -71.939445 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -379.005757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.005757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.005757 (E_RNA) where: Base-Base interactions energy: -264.625 where: short stacking energy: -104.117 Base-Backbone interact. energy: -1.133 local terms energy: -113.246841 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -350.131305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.131305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.131305 (E_RNA) where: Base-Base interactions energy: -238.853 where: short stacking energy: -109.683 Base-Backbone interact. energy: -1.033 local terms energy: -110.245328 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -30.841 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -372.771907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.771907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.771907 (E_RNA) where: Base-Base interactions energy: -256.018 where: short stacking energy: -95.320 Base-Backbone interact. energy: -0.496 local terms energy: -116.257892 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -344.221570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.221570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.221570 (E_RNA) where: Base-Base interactions energy: -232.672 where: short stacking energy: -97.257 Base-Backbone interact. energy: -0.525 local terms energy: -111.024561 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -19.668 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -313.430799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.430799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.430799 (E_RNA) where: Base-Base interactions energy: -207.886 where: short stacking energy: -80.308 Base-Backbone interact. energy: -0.282 local terms energy: -105.263060 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -257.221694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.221694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.221694 (E_RNA) where: Base-Base interactions energy: -166.272 where: short stacking energy: -81.218 Base-Backbone interact. energy: -0.332 local terms energy: -90.618013 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -304.276839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.276839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.276839 (E_RNA) where: Base-Base interactions energy: -208.225 where: short stacking energy: -87.297 Base-Backbone interact. energy: -0.309 local terms energy: -95.743207 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -216.122143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.122143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.122143 (E_RNA) where: Base-Base interactions energy: -129.133 where: short stacking energy: -59.121 Base-Backbone interact. energy: 0.135 local terms energy: -87.123889 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -199.493696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.493696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.493696 (E_RNA) where: Base-Base interactions energy: -121.190 where: short stacking energy: -64.057 Base-Backbone interact. energy: 1.147 local terms energy: -79.450664 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -14.361 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: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -109.654925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.654925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.654925 (E_RNA) where: Base-Base interactions energy: -48.639 where: short stacking energy: -32.367 Base-Backbone interact. energy: -0.304 local terms energy: -60.711515 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: 3.107 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: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -374.785545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.785545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.785545 (E_RNA) where: Base-Base interactions energy: -260.724 where: short stacking energy: -105.142 Base-Backbone interact. energy: -0.727 local terms energy: -113.334419 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -370.208451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.208451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.208451 (E_RNA) where: Base-Base interactions energy: -258.822 where: short stacking energy: -99.476 Base-Backbone interact. energy: -1.546 local terms energy: -109.840003 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -17.318 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -334.701068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.701068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.701068 (E_RNA) where: Base-Base interactions energy: -221.171 where: short stacking energy: -99.796 Base-Backbone interact. energy: -0.252 local terms energy: -113.277982 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -338.960151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.960151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.960151 (E_RNA) where: Base-Base interactions energy: -227.934 where: short stacking energy: -106.970 Base-Backbone interact. energy: -0.049 local terms energy: -110.977094 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -326.763826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.763826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.763826 (E_RNA) where: Base-Base interactions energy: -220.470 where: short stacking energy: -104.368 Base-Backbone interact. energy: -0.041 local terms energy: -106.251925 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -299.800045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.800045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.800045 (E_RNA) where: Base-Base interactions energy: -208.731 where: short stacking energy: -84.492 Base-Backbone interact. energy: -0.196 local terms energy: -90.872726 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -15.870 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -245.002175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.002175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.002175 (E_RNA) where: Base-Base interactions energy: -161.078 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.314 local terms energy: -83.610548 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -16.127 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: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -193.401135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.401135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.401135 (E_RNA) where: Base-Base interactions energy: -103.870 where: short stacking energy: -61.744 Base-Backbone interact. energy: -0.349 local terms energy: -89.182158 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -10.525 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: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -191.252099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.252099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.252099 (E_RNA) where: Base-Base interactions energy: -115.925 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.589 local terms energy: -74.738215 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -117.118255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.118255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.118255 (E_RNA) where: Base-Base interactions energy: -49.732 where: short stacking energy: -46.981 Base-Backbone interact. energy: 1.371 local terms energy: -68.756914 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -375.299710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.299710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.299710 (E_RNA) where: Base-Base interactions energy: -261.148 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.246 local terms energy: -113.905551 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -17.620 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -367.171107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.171107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.171107 (E_RNA) where: Base-Base interactions energy: -258.850 where: short stacking energy: -102.141 Base-Backbone interact. energy: 0.109 local terms energy: -108.430055 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -16.668 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: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -343.833715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.833715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.833715 (E_RNA) where: Base-Base interactions energy: -230.533 where: short stacking energy: -101.058 Base-Backbone interact. energy: -0.043 local terms energy: -113.258109 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -329.276544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.276544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.276544 (E_RNA) where: Base-Base interactions energy: -233.201 where: short stacking energy: -97.422 Base-Backbone interact. energy: -0.892 local terms energy: -95.183493 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -340.209760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.209760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.209760 (E_RNA) where: Base-Base interactions energy: -228.709 where: short stacking energy: -104.923 Base-Backbone interact. energy: -2.525 local terms energy: -108.975431 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -311.674284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.674284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.674284 (E_RNA) where: Base-Base interactions energy: -205.277 where: short stacking energy: -87.226 Base-Backbone interact. energy: -0.032 local terms energy: -106.364552 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -260.513003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.513003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.513003 (E_RNA) where: Base-Base interactions energy: -179.930 where: short stacking energy: -70.146 Base-Backbone interact. energy: 0.777 local terms energy: -81.360234 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -209.964112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.964112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.964112 (E_RNA) where: Base-Base interactions energy: -125.030 where: short stacking energy: -59.637 Base-Backbone interact. energy: 0.222 local terms energy: -85.156695 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -11.040 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: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -126.242982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.242982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.242982 (E_RNA) where: Base-Base interactions energy: -41.821 where: short stacking energy: -41.699 Base-Backbone interact. energy: -0.037 local terms energy: -84.385214 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -5.558 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: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -165.984285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.984285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.984285 (E_RNA) where: Base-Base interactions energy: -91.846 where: short stacking energy: -48.336 Base-Backbone interact. energy: -0.203 local terms energy: -73.935199 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -382.405267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.405267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.405267 (E_RNA) where: Base-Base interactions energy: -260.969 where: short stacking energy: -98.598 Base-Backbone interact. energy: -0.161 local terms energy: -121.274837 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -378.339576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.339576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.339576 (E_RNA) where: Base-Base interactions energy: -266.662 where: short stacking energy: -104.466 Base-Backbone interact. energy: -0.798 local terms energy: -110.879839 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -335.413264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.413264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.413264 (E_RNA) where: Base-Base interactions energy: -230.709 where: short stacking energy: -105.588 Base-Backbone interact. energy: -0.110 local terms energy: -104.593674 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -329.060261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.060261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.060261 (E_RNA) where: Base-Base interactions energy: -231.739 where: short stacking energy: -96.960 Base-Backbone interact. energy: -0.873 local terms energy: -96.448044 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -322.301023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.301023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.301023 (E_RNA) where: Base-Base interactions energy: -222.199 where: short stacking energy: -92.708 Base-Backbone interact. energy: -0.120 local terms energy: -99.981924 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -326.321923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.321923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.321923 (E_RNA) where: Base-Base interactions energy: -212.422 where: short stacking energy: -95.506 Base-Backbone interact. energy: -2.520 local terms energy: -111.380435 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -24.242 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: 321 Temperature: 1.200000 Total energy: -277.511348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.511348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.511348 (E_RNA) where: Base-Base interactions energy: -183.106 where: short stacking energy: -82.567 Base-Backbone interact. energy: -0.517 local terms energy: -93.888736 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -245.565691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.565691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.565691 (E_RNA) where: Base-Base interactions energy: -152.540 where: short stacking energy: -68.205 Base-Backbone interact. energy: -0.322 local terms energy: -92.703163 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -120.953621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.953621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.953621 (E_RNA) where: Base-Base interactions energy: -61.957 where: short stacking energy: -35.913 Base-Backbone interact. energy: 0.516 local terms energy: -59.512728 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -1.829 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: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -175.250200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.250200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.250200 (E_RNA) where: Base-Base interactions energy: -98.999 where: short stacking energy: -41.121 Base-Backbone interact. energy: 0.449 local terms energy: -76.699683 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -7.354 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: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -379.340330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.340330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.340330 (E_RNA) where: Base-Base interactions energy: -261.498 where: short stacking energy: -103.144 Base-Backbone interact. energy: -0.205 local terms energy: -117.637259 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -18.210 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: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -373.337410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.337410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.337410 (E_RNA) where: Base-Base interactions energy: -258.871 where: short stacking energy: -103.745 Base-Backbone interact. energy: 0.824 local terms energy: -115.290624 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -341.445826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.445826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.445826 (E_RNA) where: Base-Base interactions energy: -225.067 where: short stacking energy: -99.758 Base-Backbone interact. energy: -0.341 local terms energy: -116.038277 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -18.126 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: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -331.903413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.903413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.903413 (E_RNA) where: Base-Base interactions energy: -222.435 where: short stacking energy: -101.721 Base-Backbone interact. energy: -0.483 local terms energy: -108.985536 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -25.755 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -327.574310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.574310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.574310 (E_RNA) where: Base-Base interactions energy: -219.538 where: short stacking energy: -92.710 Base-Backbone interact. energy: -0.101 local terms energy: -107.935354 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -18.630 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -328.475433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.475433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.475433 (E_RNA) where: Base-Base interactions energy: -229.505 where: short stacking energy: -106.008 Base-Backbone interact. energy: -0.205 local terms energy: -98.765433 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -19.804 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: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -276.212548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.212548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.212548 (E_RNA) where: Base-Base interactions energy: -183.144 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.447 local terms energy: -92.620889 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -289.218316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.218316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.218316 (E_RNA) where: Base-Base interactions energy: -193.809 where: short stacking energy: -90.983 Base-Backbone interact. energy: -0.210 local terms energy: -95.199485 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -196.145492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.145492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.145492 (E_RNA) where: Base-Base interactions energy: -113.402 where: short stacking energy: -50.216 Base-Backbone interact. energy: -0.421 local terms energy: -82.322889 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -136.602688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.602688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.602688 (E_RNA) where: Base-Base interactions energy: -65.965 where: short stacking energy: -40.481 Base-Backbone interact. energy: -0.221 local terms energy: -70.416201 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -378.953992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.953992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.953992 (E_RNA) where: Base-Base interactions energy: -256.465 where: short stacking energy: -102.121 Base-Backbone interact. energy: 0.190 local terms energy: -122.679717 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -375.131973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.131973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.131973 (E_RNA) where: Base-Base interactions energy: -267.470 where: short stacking energy: -101.152 Base-Backbone interact. energy: -1.655 local terms energy: -106.006584 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -16.071 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: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -361.066503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.066503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.066503 (E_RNA) where: Base-Base interactions energy: -241.123 where: short stacking energy: -106.105 Base-Backbone interact. energy: 0.057 local terms energy: -120.000695 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -326.115539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.115539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.115539 (E_RNA) where: Base-Base interactions energy: -222.598 where: short stacking energy: -96.353 Base-Backbone interact. energy: -0.419 local terms energy: -103.098263 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -26.548 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -322.376355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.376355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.376355 (E_RNA) where: Base-Base interactions energy: -216.513 where: short stacking energy: -94.882 Base-Backbone interact. energy: -0.209 local terms energy: -105.654762 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -23.211 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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -315.386070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.386070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.386070 (E_RNA) where: Base-Base interactions energy: -224.092 where: short stacking energy: -84.224 Base-Backbone interact. energy: 1.091 local terms energy: -92.384467 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -246.443738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.443738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.443738 (E_RNA) where: Base-Base interactions energy: -165.447 where: short stacking energy: -80.419 Base-Backbone interact. energy: 0.017 local terms energy: -81.013141 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -7.635 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: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -305.197902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.197902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.197902 (E_RNA) where: Base-Base interactions energy: -210.260 where: short stacking energy: -99.222 Base-Backbone interact. energy: 0.162 local terms energy: -95.100404 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -14.208 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: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -173.475583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.475583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.475583 (E_RNA) where: Base-Base interactions energy: -103.599 where: short stacking energy: -44.745 Base-Backbone interact. energy: 0.444 local terms energy: -70.320613 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -127.666616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.666616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.666616 (E_RNA) where: Base-Base interactions energy: -45.228 where: short stacking energy: -45.228 Base-Backbone interact. energy: 0.719 local terms energy: -83.158292 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -376.611608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.611608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.611608 (E_RNA) where: Base-Base interactions energy: -265.844 where: short stacking energy: -105.680 Base-Backbone interact. energy: -0.618 local terms energy: -110.149334 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -378.270162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.270162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.270162 (E_RNA) where: Base-Base interactions energy: -269.347 where: short stacking energy: -105.027 Base-Backbone interact. energy: -0.410 local terms energy: -108.513213 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -26.155 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -346.441079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.441079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.441079 (E_RNA) where: Base-Base interactions energy: -234.129 where: short stacking energy: -107.661 Base-Backbone interact. energy: 1.593 local terms energy: -113.905532 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -342.631329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.631329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.631329 (E_RNA) where: Base-Base interactions energy: -232.426 where: short stacking energy: -102.679 Base-Backbone interact. energy: -1.008 local terms energy: -109.196662 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -317.354908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.354908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.354908 (E_RNA) where: Base-Base interactions energy: -215.435 where: short stacking energy: -90.931 Base-Backbone interact. energy: -0.080 local terms energy: -101.840116 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -309.696235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.696235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.696235 (E_RNA) where: Base-Base interactions energy: -211.597 where: short stacking energy: -93.058 Base-Backbone interact. energy: -0.215 local terms energy: -97.884385 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -298.454563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.454563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.454563 (E_RNA) where: Base-Base interactions energy: -204.279 where: short stacking energy: -86.066 Base-Backbone interact. energy: -0.164 local terms energy: -94.011203 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -16.266 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: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -253.490132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.490132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.490132 (E_RNA) where: Base-Base interactions energy: -160.626 where: short stacking energy: -84.813 Base-Backbone interact. energy: -0.248 local terms energy: -92.615655 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -182.508481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.508481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.508481 (E_RNA) where: Base-Base interactions energy: -98.478 where: short stacking energy: -54.324 Base-Backbone interact. energy: -0.173 local terms energy: -83.856927 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -110.764023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.764023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.764023 (E_RNA) where: Base-Base interactions energy: -43.894 where: short stacking energy: -36.204 Base-Backbone interact. energy: 0.346 local terms energy: -67.216139 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -378.313267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.313267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.313267 (E_RNA) where: Base-Base interactions energy: -263.920 where: short stacking energy: -93.346 Base-Backbone interact. energy: -0.310 local terms energy: -114.083071 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -26.701 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: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -373.593209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.593209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.593209 (E_RNA) where: Base-Base interactions energy: -262.785 where: short stacking energy: -100.835 Base-Backbone interact. energy: -0.342 local terms energy: -110.465828 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -17.986 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: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -347.639627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.639627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.639627 (E_RNA) where: Base-Base interactions energy: -237.412 where: short stacking energy: -100.380 Base-Backbone interact. energy: -0.740 local terms energy: -109.487799 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -330.124401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.124401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.124401 (E_RNA) where: Base-Base interactions energy: -221.386 where: short stacking energy: -90.701 Base-Backbone interact. energy: -0.080 local terms energy: -108.659060 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -321.289329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.289329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.289329 (E_RNA) where: Base-Base interactions energy: -213.811 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.198 local terms energy: -107.280638 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -14.010 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: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -328.154284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.154284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.154284 (E_RNA) where: Base-Base interactions energy: -218.920 where: short stacking energy: -100.435 Base-Backbone interact. energy: 0.816 local terms energy: -110.049935 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -22.926 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: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -308.830065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.830065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.830065 (E_RNA) where: Base-Base interactions energy: -203.464 where: short stacking energy: -91.842 Base-Backbone interact. energy: -0.316 local terms energy: -105.050024 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -21.487 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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -224.782703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.782703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.782703 (E_RNA) where: Base-Base interactions energy: -144.531 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.933 local terms energy: -79.317877 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -13.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -171.896561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.896561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.896561 (E_RNA) where: Base-Base interactions energy: -95.377 where: short stacking energy: -46.164 Base-Backbone interact. energy: -0.485 local terms energy: -76.034250 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -112.594743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.594743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.594743 (E_RNA) where: Base-Base interactions energy: -38.461 where: short stacking energy: -37.797 Base-Backbone interact. energy: 2.625 local terms energy: -76.759166 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -381.295290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.295290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.295290 (E_RNA) where: Base-Base interactions energy: -275.195 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.975 local terms energy: -105.124753 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -28.371 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: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -371.365875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.365875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.365875 (E_RNA) where: Base-Base interactions energy: -265.205 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.265 local terms energy: -105.895745 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -13.023 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: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -348.105806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.105806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.105806 (E_RNA) where: Base-Base interactions energy: -233.945 where: short stacking energy: -109.099 Base-Backbone interact. energy: 0.778 local terms energy: -114.938607 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -336.558929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.558929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.558929 (E_RNA) where: Base-Base interactions energy: -223.140 where: short stacking energy: -103.611 Base-Backbone interact. energy: 1.106 local terms energy: -114.524666 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -323.943283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.943283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.943283 (E_RNA) where: Base-Base interactions energy: -219.883 where: short stacking energy: -96.822 Base-Backbone interact. energy: -0.504 local terms energy: -103.556416 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -309.011243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.011243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.011243 (E_RNA) where: Base-Base interactions energy: -215.170 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.057 local terms energy: -93.784225 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -307.364491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.364491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.364491 (E_RNA) where: Base-Base interactions energy: -216.846 where: short stacking energy: -84.454 Base-Backbone interact. energy: -0.608 local terms energy: -89.910009 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -211.231677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.231677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.231677 (E_RNA) where: Base-Base interactions energy: -133.861 where: short stacking energy: -49.204 Base-Backbone interact. energy: -1.901 local terms energy: -75.469781 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -7.306 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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -167.125437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.125437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.125437 (E_RNA) where: Base-Base interactions energy: -91.457 where: short stacking energy: -53.789 Base-Backbone interact. energy: -0.516 local terms energy: -75.151609 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -106.172059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.172059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.172059 (E_RNA) where: Base-Base interactions energy: -33.766 where: short stacking energy: -23.282 Base-Backbone interact. energy: 0.302 local terms energy: -72.708063 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -10.350 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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -379.451216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.451216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.451216 (E_RNA) where: Base-Base interactions energy: -269.492 where: short stacking energy: -104.613 Base-Backbone interact. energy: -0.184 local terms energy: -109.775156 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -27.797 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: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -368.195974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.195974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.195974 (E_RNA) where: Base-Base interactions energy: -259.755 where: short stacking energy: -98.145 Base-Backbone interact. energy: 0.073 local terms energy: -108.514358 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -350.094993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.094993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.094993 (E_RNA) where: Base-Base interactions energy: -233.573 where: short stacking energy: -103.676 Base-Backbone interact. energy: -0.043 local terms energy: -116.479098 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -30.096 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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -318.754595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.754595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.754595 (E_RNA) where: Base-Base interactions energy: -216.265 where: short stacking energy: -87.817 Base-Backbone interact. energy: -0.192 local terms energy: -102.297656 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -329.131313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.131313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.131313 (E_RNA) where: Base-Base interactions energy: -217.456 where: short stacking energy: -94.500 Base-Backbone interact. energy: 0.377 local terms energy: -112.053023 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -320.118203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.118203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.118203 (E_RNA) where: Base-Base interactions energy: -216.734 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.070 local terms energy: -103.314636 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -296.968274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.968274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.968274 (E_RNA) where: Base-Base interactions energy: -202.455 where: short stacking energy: -87.998 Base-Backbone interact. energy: -0.238 local terms energy: -94.275589 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -21.455 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: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -138.901895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.901895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.901895 (E_RNA) where: Base-Base interactions energy: -61.741 where: short stacking energy: -47.254 Base-Backbone interact. energy: 1.418 local terms energy: -78.578915 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -167.458418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.458418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.458418 (E_RNA) where: Base-Base interactions energy: -90.434 where: short stacking energy: -52.178 Base-Backbone interact. energy: -0.275 local terms energy: -76.749357 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -8.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -109.651779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.651779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.651779 (E_RNA) where: Base-Base interactions energy: -44.638 where: short stacking energy: -33.200 Base-Backbone interact. energy: -0.271 local terms energy: -64.742694 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: 2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -378.684825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.684825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.684825 (E_RNA) where: Base-Base interactions energy: -273.060 where: short stacking energy: -103.994 Base-Backbone interact. energy: -0.117 local terms energy: -105.507369 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -17.641 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: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -374.410542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.410542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.410542 (E_RNA) where: Base-Base interactions energy: -255.558 where: short stacking energy: -97.623 Base-Backbone interact. energy: -0.573 local terms energy: -118.279635 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -26.158 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: 328 Temperature: 1.000000 Total energy: -351.832040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.832040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.832040 (E_RNA) where: Base-Base interactions energy: -235.856 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.016 local terms energy: -115.960978 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -323.670035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.670035 (E_RNA) where: Base-Base interactions energy: -230.280 where: short stacking energy: -81.769 Base-Backbone interact. energy: -0.487 local terms energy: -92.902538 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -316.126739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.126739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.126739 (E_RNA) where: Base-Base interactions energy: -209.399 where: short stacking energy: -85.641 Base-Backbone interact. energy: -0.667 local terms energy: -106.060976 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -309.257284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.257284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.257284 (E_RNA) where: Base-Base interactions energy: -208.535 where: short stacking energy: -88.379 Base-Backbone interact. energy: -2.314 local terms energy: -98.407931 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -296.750022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.750022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.750022 (E_RNA) where: Base-Base interactions energy: -199.977 where: short stacking energy: -85.359 Base-Backbone interact. energy: -0.027 local terms energy: -96.745852 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -149.545954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.545954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.545954 (E_RNA) where: Base-Base interactions energy: -86.852 where: short stacking energy: -57.618 Base-Backbone interact. energy: -0.532 local terms energy: -62.162202 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -5.490 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -116.987396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.987396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.987396 (E_RNA) where: Base-Base interactions energy: -41.722 where: short stacking energy: -38.259 Base-Backbone interact. energy: -1.375 local terms energy: -73.890428 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -6.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -111.008697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.008697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.008697 (E_RNA) where: Base-Base interactions energy: -47.530 where: short stacking energy: -34.489 Base-Backbone interact. energy: -0.619 local terms energy: -62.859617 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -1.374 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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -386.832374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.832374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.832374 (E_RNA) where: Base-Base interactions energy: -270.659 where: short stacking energy: -99.729 Base-Backbone interact. energy: -0.557 local terms energy: -115.617148 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -350.186972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.186972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.186972 (E_RNA) where: Base-Base interactions energy: -233.949 where: short stacking energy: -106.034 Base-Backbone interact. energy: -0.198 local terms energy: -116.040472 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -12.998 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: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -358.088874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.088874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.088874 (E_RNA) where: Base-Base interactions energy: -250.951 where: short stacking energy: -91.063 Base-Backbone interact. energy: 1.050 local terms energy: -108.188173 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -15.750 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -328.434548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.434548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.434548 (E_RNA) where: Base-Base interactions energy: -232.046 where: short stacking energy: -99.944 Base-Backbone interact. energy: 0.566 local terms energy: -96.954389 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -331.351647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.351647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.351647 (E_RNA) where: Base-Base interactions energy: -233.967 where: short stacking energy: -97.243 Base-Backbone interact. energy: 0.159 local terms energy: -97.543554 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -14.073 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: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -320.426561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.426561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.426561 (E_RNA) where: Base-Base interactions energy: -213.584 where: short stacking energy: -97.978 Base-Backbone interact. energy: -0.017 local terms energy: -106.825241 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -16.241 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: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -300.863212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.863212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.863212 (E_RNA) where: Base-Base interactions energy: -208.860 where: short stacking energy: -81.611 Base-Backbone interact. energy: 0.067 local terms energy: -92.070581 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -17.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -123.319357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.319357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.319357 (E_RNA) where: Base-Base interactions energy: -40.986 where: short stacking energy: -30.936 Base-Backbone interact. energy: 2.583 local terms energy: -84.916571 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -2.142 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: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -147.365787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.365787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.365787 (E_RNA) where: Base-Base interactions energy: -65.860 where: short stacking energy: -42.459 Base-Backbone interact. energy: -0.712 local terms energy: -80.793356 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -9.849 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: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -100.297188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.297188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.297188 (E_RNA) where: Base-Base interactions energy: -40.905 where: short stacking energy: -29.365 Base-Backbone interact. energy: -0.464 local terms energy: -58.928577 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: 9.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -377.303295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.303295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.303295 (E_RNA) where: Base-Base interactions energy: -268.062 where: short stacking energy: -102.011 Base-Backbone interact. energy: -0.141 local terms energy: -109.100492 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -27.255 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: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -359.326318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.326318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.326318 (E_RNA) where: Base-Base interactions energy: -242.036 where: short stacking energy: -116.730 Base-Backbone interact. energy: 0.294 local terms energy: -117.584160 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -34.393 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -371.879944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.879944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.879944 (E_RNA) where: Base-Base interactions energy: -265.486 where: short stacking energy: -101.634 Base-Backbone interact. energy: -0.447 local terms energy: -105.946454 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -11.975 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: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -347.178838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.178838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.178838 (E_RNA) where: Base-Base interactions energy: -234.434 where: short stacking energy: -103.927 Base-Backbone interact. energy: 0.098 local terms energy: -112.842381 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -329.700086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.700086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.700086 (E_RNA) where: Base-Base interactions energy: -227.819 where: short stacking energy: -101.310 Base-Backbone interact. energy: -0.778 local terms energy: -101.102918 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -316.350992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.350992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.350992 (E_RNA) where: Base-Base interactions energy: -211.664 where: short stacking energy: -97.419 Base-Backbone interact. energy: -0.706 local terms energy: -103.981239 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -288.102855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.102855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.102855 (E_RNA) where: Base-Base interactions energy: -197.144 where: short stacking energy: -89.537 Base-Backbone interact. energy: -0.200 local terms energy: -90.758111 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -21.135 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: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -127.213452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.213452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.213452 (E_RNA) where: Base-Base interactions energy: -49.530 where: short stacking energy: -49.930 Base-Backbone interact. energy: -0.359 local terms energy: -77.324463 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -13.091 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: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -198.387849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.387849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.387849 (E_RNA) where: Base-Base interactions energy: -113.334 where: short stacking energy: -60.968 Base-Backbone interact. energy: 1.201 local terms energy: -86.254672 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -119.887571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.887571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.887571 (E_RNA) where: Base-Base interactions energy: -49.039 where: short stacking energy: -46.126 Base-Backbone interact. energy: -0.105 local terms energy: -70.744227 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -378.965088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.965088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.965088 (E_RNA) where: Base-Base interactions energy: -276.184 where: short stacking energy: -99.056 Base-Backbone interact. energy: -0.989 local terms energy: -101.792061 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -379.859428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.859428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.859428 (E_RNA) where: Base-Base interactions energy: -263.273 where: short stacking energy: -97.774 Base-Backbone interact. energy: 1.996 local terms energy: -118.581656 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -350.245875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.245875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.245875 (E_RNA) where: Base-Base interactions energy: -238.470 where: short stacking energy: -109.295 Base-Backbone interact. energy: -0.631 local terms energy: -111.145043 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -344.669758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.669758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.669758 (E_RNA) where: Base-Base interactions energy: -228.593 where: short stacking energy: -106.943 Base-Backbone interact. energy: -0.740 local terms energy: -115.336948 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -316.291988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.291988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.291988 (E_RNA) where: Base-Base interactions energy: -215.431 where: short stacking energy: -98.222 Base-Backbone interact. energy: -0.354 local terms energy: -100.507444 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -312.400724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.400724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.400724 (E_RNA) where: Base-Base interactions energy: -206.140 where: short stacking energy: -91.792 Base-Backbone interact. energy: -0.162 local terms energy: -106.098128 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -269.751914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.751914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.751914 (E_RNA) where: Base-Base interactions energy: -184.631 where: short stacking energy: -84.193 Base-Backbone interact. energy: 0.439 local terms energy: -85.559802 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -204.101696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.101696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.101696 (E_RNA) where: Base-Base interactions energy: -130.603 where: short stacking energy: -78.004 Base-Backbone interact. energy: -0.724 local terms energy: -72.774751 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -126.394261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.394261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.394261 (E_RNA) where: Base-Base interactions energy: -59.400 where: short stacking energy: -48.557 Base-Backbone interact. energy: 0.637 local terms energy: -67.631702 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -10.998 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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -120.651520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.651520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.651520 (E_RNA) where: Base-Base interactions energy: -51.484 where: short stacking energy: -45.196 Base-Backbone interact. energy: -0.081 local terms energy: -69.086104 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -376.964037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.964037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.964037 (E_RNA) where: Base-Base interactions energy: -257.597 where: short stacking energy: -90.625 Base-Backbone interact. energy: -0.356 local terms energy: -119.011360 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -19.697 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: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -369.279619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.279619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.279619 (E_RNA) where: Base-Base interactions energy: -256.370 where: short stacking energy: -103.797 Base-Backbone interact. energy: -0.956 local terms energy: -111.954012 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -342.812449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.812449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.812449 (E_RNA) where: Base-Base interactions energy: -226.298 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.078 local terms energy: -116.435712 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -16.018 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: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -323.652127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.652127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.652127 (E_RNA) where: Base-Base interactions energy: -220.391 where: short stacking energy: -92.716 Base-Backbone interact. energy: -0.632 local terms energy: -102.629322 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -335.239934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.239934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.239934 (E_RNA) where: Base-Base interactions energy: -229.545 where: short stacking energy: -97.966 Base-Backbone interact. energy: 2.697 local terms energy: -108.391911 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -326.620374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.620374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.620374 (E_RNA) where: Base-Base interactions energy: -214.553 where: short stacking energy: -91.707 Base-Backbone interact. energy: -0.075 local terms energy: -111.992366 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -18.597 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: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -312.567989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.567989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.567989 (E_RNA) where: Base-Base interactions energy: -202.895 where: short stacking energy: -94.692 Base-Backbone interact. energy: -0.139 local terms energy: -109.534927 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -238.708533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.708533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.708533 (E_RNA) where: Base-Base interactions energy: -141.418 where: short stacking energy: -63.664 Base-Backbone interact. energy: -0.228 local terms energy: -97.062161 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -147.076965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.076965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.076965 (E_RNA) where: Base-Base interactions energy: -60.833 where: short stacking energy: -56.862 Base-Backbone interact. energy: -0.348 local terms energy: -85.895663 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -109.631437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.631437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.631437 (E_RNA) where: Base-Base interactions energy: -43.967 where: short stacking energy: -36.843 Base-Backbone interact. energy: 0.292 local terms energy: -65.956716 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -380.210660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.210660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.210660 (E_RNA) where: Base-Base interactions energy: -263.049 where: short stacking energy: -99.787 Base-Backbone interact. energy: -0.212 local terms energy: -116.949679 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -18.102 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: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -378.696795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.696795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.696795 (E_RNA) where: Base-Base interactions energy: -266.709 where: short stacking energy: -104.638 Base-Backbone interact. energy: -0.274 local terms energy: -111.714586 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -16.660 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: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -339.248534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.248534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.248534 (E_RNA) where: Base-Base interactions energy: -227.157 where: short stacking energy: -98.042 Base-Backbone interact. energy: -0.254 local terms energy: -111.837092 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -334.201571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.201571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.201571 (E_RNA) where: Base-Base interactions energy: -225.560 where: short stacking energy: -101.579 Base-Backbone interact. energy: 1.719 local terms energy: -110.360850 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -327.098581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.098581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.098581 (E_RNA) where: Base-Base interactions energy: -219.524 where: short stacking energy: -92.662 Base-Backbone interact. energy: -0.769 local terms energy: -106.805815 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -317.891950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.891950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.891950 (E_RNA) where: Base-Base interactions energy: -211.995 where: short stacking energy: -90.895 Base-Backbone interact. energy: -0.517 local terms energy: -105.380348 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -300.414590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.414590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.414590 (E_RNA) where: Base-Base interactions energy: -203.634 where: short stacking energy: -92.216 Base-Backbone interact. energy: -0.064 local terms energy: -96.717382 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -9.379 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: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -246.094686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.094686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.094686 (E_RNA) where: Base-Base interactions energy: -157.727 where: short stacking energy: -76.619 Base-Backbone interact. energy: 0.338 local terms energy: -88.706119 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -119.382093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.382093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.382093 (E_RNA) where: Base-Base interactions energy: -42.358 where: short stacking energy: -37.879 Base-Backbone interact. energy: 0.793 local terms energy: -77.816990 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -136.843049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.843049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.843049 (E_RNA) where: Base-Base interactions energy: -69.081 where: short stacking energy: -42.410 Base-Backbone interact. energy: 0.482 local terms energy: -68.244324 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -4.306 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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -383.126236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.126236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.126236 (E_RNA) where: Base-Base interactions energy: -264.702 where: short stacking energy: -102.160 Base-Backbone interact. energy: -0.374 local terms energy: -118.050026 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -15.608 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: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -365.200599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.200599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.200599 (E_RNA) where: Base-Base interactions energy: -260.739 where: short stacking energy: -99.554 Base-Backbone interact. energy: 1.383 local terms energy: -105.844709 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -342.905733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.905733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.905733 (E_RNA) where: Base-Base interactions energy: -235.082 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.270 local terms energy: -107.553228 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -25.348 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: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -353.228469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.228469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.228469 (E_RNA) where: Base-Base interactions energy: -242.781 where: short stacking energy: -107.248 Base-Backbone interact. energy: -0.157 local terms energy: -110.290871 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -321.755802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.755802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.755802 (E_RNA) where: Base-Base interactions energy: -230.743 where: short stacking energy: -97.932 Base-Backbone interact. energy: -1.237 local terms energy: -89.775481 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -312.222495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.222495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.222495 (E_RNA) where: Base-Base interactions energy: -207.080 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.253 local terms energy: -104.889740 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -14.157 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: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -316.630132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.630132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.630132 (E_RNA) where: Base-Base interactions energy: -212.997 where: short stacking energy: -90.626 Base-Backbone interact. energy: -0.179 local terms energy: -103.453622 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -20.965 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -258.935976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.935976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.935976 (E_RNA) where: Base-Base interactions energy: -161.310 where: short stacking energy: -79.545 Base-Backbone interact. energy: -0.003 local terms energy: -97.623180 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -15.899 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: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -123.619833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.619833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.619833 (E_RNA) where: Base-Base interactions energy: -44.209 where: short stacking energy: -43.473 Base-Backbone interact. energy: -0.097 local terms energy: -79.313648 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -107.024723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.024723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.024723 (E_RNA) where: Base-Base interactions energy: -27.924 where: short stacking energy: -22.490 Base-Backbone interact. energy: -1.159 local terms energy: -77.941569 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -376.459592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.459592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.459592 (E_RNA) where: Base-Base interactions energy: -263.939 where: short stacking energy: -102.350 Base-Backbone interact. energy: -0.843 local terms energy: -111.677824 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -379.295765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.295765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.295765 (E_RNA) where: Base-Base interactions energy: -260.982 where: short stacking energy: -104.385 Base-Backbone interact. energy: -0.015 local terms energy: -118.298634 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -340.008215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.008215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.008215 (E_RNA) where: Base-Base interactions energy: -235.120 where: short stacking energy: -96.487 Base-Backbone interact. energy: -0.094 local terms energy: -104.794303 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -340.748720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.748720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.748720 (E_RNA) where: Base-Base interactions energy: -228.323 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.041 local terms energy: -112.384953 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -324.702929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.702929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.702929 (E_RNA) where: Base-Base interactions energy: -217.137 where: short stacking energy: -107.233 Base-Backbone interact. energy: -0.044 local terms energy: -107.522098 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -331.527779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.527779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.527779 (E_RNA) where: Base-Base interactions energy: -217.648 where: short stacking energy: -96.123 Base-Backbone interact. energy: -0.702 local terms energy: -113.178294 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -317.992422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.992422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.992422 (E_RNA) where: Base-Base interactions energy: -216.534 where: short stacking energy: -102.432 Base-Backbone interact. energy: -0.311 local terms energy: -101.146486 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -249.451415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.451415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.451415 (E_RNA) where: Base-Base interactions energy: -152.079 where: short stacking energy: -76.312 Base-Backbone interact. energy: -0.081 local terms energy: -97.291218 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -20.875 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: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -130.813761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.813761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.813761 (E_RNA) where: Base-Base interactions energy: -55.407 where: short stacking energy: -31.094 Base-Backbone interact. energy: -0.344 local terms energy: -75.063120 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -119.667813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.667813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.667813 (E_RNA) where: Base-Base interactions energy: -52.117 where: short stacking energy: -40.246 Base-Backbone interact. energy: -0.271 local terms energy: -67.280434 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -3.580 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: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -378.588572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.588572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.588572 (E_RNA) where: Base-Base interactions energy: -256.071 where: short stacking energy: -102.912 Base-Backbone interact. energy: -0.117 local terms energy: -122.399713 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -21.733 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: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -378.605440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.605440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.605440 (E_RNA) where: Base-Base interactions energy: -263.711 where: short stacking energy: -103.924 Base-Backbone interact. energy: -0.237 local terms energy: -114.657894 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -359.234149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.234149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.234149 (E_RNA) where: Base-Base interactions energy: -238.856 where: short stacking energy: -106.642 Base-Backbone interact. energy: -0.050 local terms energy: -120.327790 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -326.441497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.441497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.441497 (E_RNA) where: Base-Base interactions energy: -226.824 where: short stacking energy: -100.416 Base-Backbone interact. energy: -0.449 local terms energy: -99.168119 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -338.920421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.920421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.920421 (E_RNA) where: Base-Base interactions energy: -235.184 where: short stacking energy: -113.312 Base-Backbone interact. energy: 0.470 local terms energy: -104.206307 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -29.689 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: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -318.425306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.425306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.425306 (E_RNA) where: Base-Base interactions energy: -216.410 where: short stacking energy: -91.363 Base-Backbone interact. energy: -0.020 local terms energy: -101.995203 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -315.941962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.941962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.941962 (E_RNA) where: Base-Base interactions energy: -213.484 where: short stacking energy: -93.784 Base-Backbone interact. energy: -0.073 local terms energy: -102.385629 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -26.056 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: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -251.200770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.200770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.200770 (E_RNA) where: Base-Base interactions energy: -159.634 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.080 local terms energy: -91.486731 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -118.362732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.362732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.362732 (E_RNA) where: Base-Base interactions energy: -43.066 where: short stacking energy: -39.476 Base-Backbone interact. energy: -0.129 local terms energy: -75.168024 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -117.259062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.259062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.259062 (E_RNA) where: Base-Base interactions energy: -50.417 where: short stacking energy: -46.651 Base-Backbone interact. energy: -0.202 local terms energy: -66.639239 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -380.050294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.050294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.050294 (E_RNA) where: Base-Base interactions energy: -265.320 where: short stacking energy: -106.950 Base-Backbone interact. energy: -0.229 local terms energy: -114.501794 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -28.263 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: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -378.857718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.857718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.857718 (E_RNA) where: Base-Base interactions energy: -275.753 where: short stacking energy: -101.209 Base-Backbone interact. energy: 0.049 local terms energy: -103.153943 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -11.961 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: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -349.465624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.465624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.465624 (E_RNA) where: Base-Base interactions energy: -234.309 where: short stacking energy: -108.451 Base-Backbone interact. energy: 0.383 local terms energy: -115.539704 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -332.815372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.815372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.815372 (E_RNA) where: Base-Base interactions energy: -230.415 where: short stacking energy: -103.870 Base-Backbone interact. energy: -0.069 local terms energy: -102.330754 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -312.231631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.231631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.231631 (E_RNA) where: Base-Base interactions energy: -214.912 where: short stacking energy: -85.857 Base-Backbone interact. energy: -1.186 local terms energy: -96.133667 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -21.520 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: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -311.129803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.129803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.129803 (E_RNA) where: Base-Base interactions energy: -216.985 where: short stacking energy: -93.651 Base-Backbone interact. energy: -0.128 local terms energy: -94.016657 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -306.313645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.313645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.313645 (E_RNA) where: Base-Base interactions energy: -205.918 where: short stacking energy: -85.987 Base-Backbone interact. energy: 0.723 local terms energy: -101.118189 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -14.625 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: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -259.734655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.734655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.734655 (E_RNA) where: Base-Base interactions energy: -162.806 where: short stacking energy: -81.813 Base-Backbone interact. energy: -0.438 local terms energy: -96.491012 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -18.069 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: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -122.118550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.118550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.118550 (E_RNA) where: Base-Base interactions energy: -46.702 where: short stacking energy: -36.780 Base-Backbone interact. energy: 0.455 local terms energy: -75.871529 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -118.376109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.376109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.376109 (E_RNA) where: Base-Base interactions energy: -53.966 where: short stacking energy: -53.966 Base-Backbone interact. energy: -0.056 local terms energy: -64.354379 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -3.113 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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -382.225401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.225401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.225401 (E_RNA) where: Base-Base interactions energy: -269.867 where: short stacking energy: -104.219 Base-Backbone interact. energy: -0.426 local terms energy: -111.932745 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -26.271 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: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -364.892617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.892617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.892617 (E_RNA) where: Base-Base interactions energy: -254.614 where: short stacking energy: -96.400 Base-Backbone interact. energy: -0.781 local terms energy: -109.497740 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -338.504251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.504251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.504251 (E_RNA) where: Base-Base interactions energy: -229.592 where: short stacking energy: -97.607 Base-Backbone interact. energy: -0.439 local terms energy: -108.473636 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -352.845133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.845133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.845133 (E_RNA) where: Base-Base interactions energy: -232.739 where: short stacking energy: -116.450 Base-Backbone interact. energy: 0.346 local terms energy: -120.451973 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -333.178241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.178241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.178241 (E_RNA) where: Base-Base interactions energy: -228.801 where: short stacking energy: -95.706 Base-Backbone interact. energy: -0.074 local terms energy: -104.303286 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -322.714810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.714810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.714810 (E_RNA) where: Base-Base interactions energy: -214.783 where: short stacking energy: -90.659 Base-Backbone interact. energy: -0.070 local terms energy: -107.861976 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -314.789809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.789809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.789809 (E_RNA) where: Base-Base interactions energy: -210.991 where: short stacking energy: -88.057 Base-Backbone interact. energy: -0.838 local terms energy: -102.960072 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -24.583 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: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -242.739351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.739351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.739351 (E_RNA) where: Base-Base interactions energy: -147.214 where: short stacking energy: -66.459 Base-Backbone interact. energy: -0.261 local terms energy: -95.263964 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -124.317387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.317387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.317387 (E_RNA) where: Base-Base interactions energy: -46.906 where: short stacking energy: -36.080 Base-Backbone interact. energy: -0.183 local terms energy: -77.228358 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -159.573381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.573381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.573381 (E_RNA) where: Base-Base interactions energy: -88.312 where: short stacking energy: -49.081 Base-Backbone interact. energy: -0.244 local terms energy: -71.018218 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -378.006345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.006345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.006345 (E_RNA) where: Base-Base interactions energy: -264.346 where: short stacking energy: -99.604 Base-Backbone interact. energy: -0.057 local terms energy: -113.604047 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -359.439251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.439251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.439251 (E_RNA) where: Base-Base interactions energy: -246.860 where: short stacking energy: -92.737 Base-Backbone interact. energy: -0.427 local terms energy: -112.152110 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -15.717 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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -342.169252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.169252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.169252 (E_RNA) where: Base-Base interactions energy: -230.698 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.315 local terms energy: -111.155524 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -29.859 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -336.276514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.276514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.276514 (E_RNA) where: Base-Base interactions energy: -229.966 where: short stacking energy: -109.353 Base-Backbone interact. energy: -0.040 local terms energy: -106.271377 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -31.266 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: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -330.816272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.816272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.816272 (E_RNA) where: Base-Base interactions energy: -227.609 where: short stacking energy: -95.938 Base-Backbone interact. energy: -0.108 local terms energy: -103.099762 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -307.042010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.042010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.042010 (E_RNA) where: Base-Base interactions energy: -208.641 where: short stacking energy: -98.822 Base-Backbone interact. energy: -2.330 local terms energy: -96.071644 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -21.968 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: 339 Temperature: 1.200000 Total energy: -300.550746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.550746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.550746 (E_RNA) where: Base-Base interactions energy: -203.178 where: short stacking energy: -87.937 Base-Backbone interact. energy: -0.193 local terms energy: -97.179053 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -265.725397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.725397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.725397 (E_RNA) where: Base-Base interactions energy: -170.549 where: short stacking energy: -89.250 Base-Backbone interact. energy: -0.323 local terms energy: -94.854170 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -142.171558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.171558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.171558 (E_RNA) where: Base-Base interactions energy: -73.124 where: short stacking energy: -50.545 Base-Backbone interact. energy: -0.030 local terms energy: -69.017113 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -170.521638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.521638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.521638 (E_RNA) where: Base-Base interactions energy: -88.262 where: short stacking energy: -51.629 Base-Backbone interact. energy: 1.836 local terms energy: -84.096060 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -382.114675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.114675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.114675 (E_RNA) where: Base-Base interactions energy: -268.938 where: short stacking energy: -105.529 Base-Backbone interact. energy: -0.182 local terms energy: -112.994780 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -12.048 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: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -361.990210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.990210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.990210 (E_RNA) where: Base-Base interactions energy: -257.254 where: short stacking energy: -97.647 Base-Backbone interact. energy: 0.021 local terms energy: -104.757257 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -24.409 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: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -355.756869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.756869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.756869 (E_RNA) where: Base-Base interactions energy: -235.383 where: short stacking energy: -110.749 Base-Backbone interact. energy: 0.013 local terms energy: -120.386855 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -33.096 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -351.556083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.556083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.556083 (E_RNA) where: Base-Base interactions energy: -241.404 where: short stacking energy: -119.984 Base-Backbone interact. energy: -0.261 local terms energy: -109.890696 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -13.998 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: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -326.296407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.296407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.296407 (E_RNA) where: Base-Base interactions energy: -217.369 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.161 local terms energy: -108.766416 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -312.318675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.318675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.318675 (E_RNA) where: Base-Base interactions energy: -220.924 where: short stacking energy: -94.794 Base-Backbone interact. energy: -0.608 local terms energy: -90.786803 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -303.218378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.218378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.218378 (E_RNA) where: Base-Base interactions energy: -205.759 where: short stacking energy: -89.448 Base-Backbone interact. energy: -0.141 local terms energy: -97.317891 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -14.591 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -244.512445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.512445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.512445 (E_RNA) where: Base-Base interactions energy: -152.272 where: short stacking energy: -78.262 Base-Backbone interact. energy: -0.235 local terms energy: -92.004893 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -119.994207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.994207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.994207 (E_RNA) where: Base-Base interactions energy: -53.337 where: short stacking energy: -50.799 Base-Backbone interact. energy: -0.394 local terms energy: -66.262833 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -104.529426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.529426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.529426 (E_RNA) where: Base-Base interactions energy: -36.067 where: short stacking energy: -36.567 Base-Backbone interact. energy: -1.356 local terms energy: -67.106308 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -386.046217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.046217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.046217 (E_RNA) where: Base-Base interactions energy: -268.857 where: short stacking energy: -99.721 Base-Backbone interact. energy: -0.110 local terms energy: -117.079429 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.015 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: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -361.878448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.878448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.878448 (E_RNA) where: Base-Base interactions energy: -250.047 where: short stacking energy: -92.573 Base-Backbone interact. energy: 0.073 local terms energy: -111.904789 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -340.750007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.750007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.750007 (E_RNA) where: Base-Base interactions energy: -223.473 where: short stacking energy: -106.265 Base-Backbone interact. energy: -0.041 local terms energy: -117.236371 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -26.751 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: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -334.536203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.536203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.536203 (E_RNA) where: Base-Base interactions energy: -237.159 where: short stacking energy: -106.653 Base-Backbone interact. energy: -0.043 local terms energy: -97.334062 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -27.703 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: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -328.796052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.796052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.796052 (E_RNA) where: Base-Base interactions energy: -224.585 where: short stacking energy: -98.189 Base-Backbone interact. energy: -0.667 local terms energy: -103.543793 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -24.305 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: 341 Temperature: 1.150000 Total energy: -318.685679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.685679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.685679 (E_RNA) where: Base-Base interactions energy: -207.657 where: short stacking energy: -91.050 Base-Backbone interact. energy: -0.253 local terms energy: -110.776217 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -15.284 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: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -300.482025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.482025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.482025 (E_RNA) where: Base-Base interactions energy: -212.224 where: short stacking energy: -80.180 Base-Backbone interact. energy: -0.537 local terms energy: -87.721613 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -15.441 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -237.440095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.440095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.440095 (E_RNA) where: Base-Base interactions energy: -140.879 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.093 local terms energy: -96.467700 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -18.774 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: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -127.885505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.885505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.885505 (E_RNA) where: Base-Base interactions energy: -53.790 where: short stacking energy: -44.591 Base-Backbone interact. energy: -0.146 local terms energy: -73.949076 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -6.619 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: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -119.761785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.761785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.761785 (E_RNA) where: Base-Base interactions energy: -60.824 where: short stacking energy: -45.746 Base-Backbone interact. energy: 3.559 local terms energy: -62.496139 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -9.763 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: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -376.799722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.799722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.799722 (E_RNA) where: Base-Base interactions energy: -269.136 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.168 local terms energy: -107.496057 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -11.790 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: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -374.091851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.091851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.091851 (E_RNA) where: Base-Base interactions energy: -266.490 where: short stacking energy: -100.963 Base-Backbone interact. energy: -0.755 local terms energy: -106.846636 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -27.233 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: 342 Temperature: 1.000000 Total energy: -341.783657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.783657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.783657 (E_RNA) where: Base-Base interactions energy: -232.577 where: short stacking energy: -106.940 Base-Backbone interact. energy: 0.083 local terms energy: -109.289761 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -327.936610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.936610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.936610 (E_RNA) where: Base-Base interactions energy: -222.590 where: short stacking energy: -90.687 Base-Backbone interact. energy: -0.044 local terms energy: -105.303087 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -327.829416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.829416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.829416 (E_RNA) where: Base-Base interactions energy: -223.776 where: short stacking energy: -104.369 Base-Backbone interact. energy: -0.007 local terms energy: -104.046417 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -28.068 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: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -329.362769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.362769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.362769 (E_RNA) where: Base-Base interactions energy: -219.663 where: short stacking energy: -91.596 Base-Backbone interact. energy: -0.860 local terms energy: -108.839540 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -311.286504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.286504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.286504 (E_RNA) where: Base-Base interactions energy: -212.681 where: short stacking energy: -87.505 Base-Backbone interact. energy: -0.092 local terms energy: -98.513616 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -16.995 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -246.717375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.717375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.717375 (E_RNA) where: Base-Base interactions energy: -156.475 where: short stacking energy: -75.204 Base-Backbone interact. energy: -0.013 local terms energy: -90.228948 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -131.657718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.657718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.657718 (E_RNA) where: Base-Base interactions energy: -68.524 where: short stacking energy: -56.653 Base-Backbone interact. energy: 1.848 local terms energy: -64.981737 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -5.893 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -107.895777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.895777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.895777 (E_RNA) where: Base-Base interactions energy: -33.934 where: short stacking energy: -33.934 Base-Backbone interact. energy: -0.351 local terms energy: -73.610686 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -391.431049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.431049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.431049 (E_RNA) where: Base-Base interactions energy: -274.233 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.202 local terms energy: -116.996244 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -26.826 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: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -375.998657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.998657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.998657 (E_RNA) where: Base-Base interactions energy: -272.548 where: short stacking energy: -106.429 Base-Backbone interact. energy: -0.247 local terms energy: -103.203280 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -350.690616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.690616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.690616 (E_RNA) where: Base-Base interactions energy: -236.265 where: short stacking energy: -103.623 Base-Backbone interact. energy: -0.057 local terms energy: -114.367749 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -344.416115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.416115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.416115 (E_RNA) where: Base-Base interactions energy: -229.372 where: short stacking energy: -110.463 Base-Backbone interact. energy: -0.034 local terms energy: -115.010337 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -31.638 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: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -349.411875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.411875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.411875 (E_RNA) where: Base-Base interactions energy: -234.138 where: short stacking energy: -106.772 Base-Backbone interact. energy: -0.084 local terms energy: -115.189461 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -316.093354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.093354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.093354 (E_RNA) where: Base-Base interactions energy: -211.691 where: short stacking energy: -92.032 Base-Backbone interact. energy: -0.088 local terms energy: -104.314497 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -324.307647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.307647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.307647 (E_RNA) where: Base-Base interactions energy: -220.768 where: short stacking energy: -100.138 Base-Backbone interact. energy: -0.036 local terms energy: -103.503092 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -24.135 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: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -128.920162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.920162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.920162 (E_RNA) where: Base-Base interactions energy: -62.317 where: short stacking energy: -44.323 Base-Backbone interact. energy: -0.522 local terms energy: -66.081138 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -244.055032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.055032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.055032 (E_RNA) where: Base-Base interactions energy: -157.612 where: short stacking energy: -70.609 Base-Backbone interact. energy: -0.777 local terms energy: -85.666799 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -113.255721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.255721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.255721 (E_RNA) where: Base-Base interactions energy: -44.269 where: short stacking energy: -44.269 Base-Backbone interact. energy: -0.248 local terms energy: -68.739240 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -10.574 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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -387.084446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.084446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.084446 (E_RNA) where: Base-Base interactions energy: -275.954 where: short stacking energy: -105.742 Base-Backbone interact. energy: 0.064 local terms energy: -111.193823 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -27.542 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: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -375.535581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.535581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.535581 (E_RNA) where: Base-Base interactions energy: -267.198 where: short stacking energy: -100.288 Base-Backbone interact. energy: 1.838 local terms energy: -110.176079 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -354.491557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.491557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.491557 (E_RNA) where: Base-Base interactions energy: -241.544 where: short stacking energy: -107.514 Base-Backbone interact. energy: -0.277 local terms energy: -112.670286 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -31.731 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -331.943540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.943540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.943540 (E_RNA) where: Base-Base interactions energy: -221.076 where: short stacking energy: -106.192 Base-Backbone interact. energy: -0.792 local terms energy: -110.076120 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -324.200292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.200292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.200292 (E_RNA) where: Base-Base interactions energy: -217.727 where: short stacking energy: -95.635 Base-Backbone interact. energy: -0.920 local terms energy: -105.552589 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -316.741883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.741883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.741883 (E_RNA) where: Base-Base interactions energy: -210.022 where: short stacking energy: -90.237 Base-Backbone interact. energy: -0.035 local terms energy: -106.684918 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -306.577757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.577757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.577757 (E_RNA) where: Base-Base interactions energy: -200.500 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.512 local terms energy: -105.565537 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -157.144345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.144345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.144345 (E_RNA) where: Base-Base interactions energy: -84.632 where: short stacking energy: -52.983 Base-Backbone interact. energy: -0.229 local terms energy: -72.283478 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -244.758441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.758441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.758441 (E_RNA) where: Base-Base interactions energy: -154.397 where: short stacking energy: -67.904 Base-Backbone interact. energy: 0.216 local terms energy: -90.577082 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -16.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -113.021271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.021271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.021271 (E_RNA) where: Base-Base interactions energy: -45.714 where: short stacking energy: -42.157 Base-Backbone interact. energy: -0.350 local terms energy: -66.957500 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: 1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -380.421662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.421662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.421662 (E_RNA) where: Base-Base interactions energy: -259.899 where: short stacking energy: -106.880 Base-Backbone interact. energy: 0.465 local terms energy: -120.987944 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -18.512 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: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -376.256884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.256884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.256884 (E_RNA) where: Base-Base interactions energy: -257.651 where: short stacking energy: -102.153 Base-Backbone interact. energy: 1.841 local terms energy: -120.446935 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -350.434126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.434126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.434126 (E_RNA) where: Base-Base interactions energy: -238.421 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.060 local terms energy: -111.953377 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -29.314 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: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -329.221065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.221065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.221065 (E_RNA) where: Base-Base interactions energy: -224.182 where: short stacking energy: -99.536 Base-Backbone interact. energy: -0.273 local terms energy: -104.765882 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -14.337 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: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -330.039398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.039398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.039398 (E_RNA) where: Base-Base interactions energy: -225.599 where: short stacking energy: -87.634 Base-Backbone interact. energy: -0.149 local terms energy: -104.290584 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -320.862341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.862341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.862341 (E_RNA) where: Base-Base interactions energy: -219.864 where: short stacking energy: -100.169 Base-Backbone interact. energy: 0.697 local terms energy: -101.695095 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -313.800920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.800920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.800920 (E_RNA) where: Base-Base interactions energy: -212.118 where: short stacking energy: -93.688 Base-Backbone interact. energy: -1.047 local terms energy: -100.636198 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -269.279487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.279487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.279487 (E_RNA) where: Base-Base interactions energy: -181.441 where: short stacking energy: -80.924 Base-Backbone interact. energy: -0.574 local terms energy: -87.264519 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -131.915610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.915610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.915610 (E_RNA) where: Base-Base interactions energy: -61.122 where: short stacking energy: -36.887 Base-Backbone interact. energy: -0.588 local terms energy: -70.205956 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -119.390380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.390380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.390380 (E_RNA) where: Base-Base interactions energy: -45.836 where: short stacking energy: -45.831 Base-Backbone interact. energy: -0.304 local terms energy: -73.249477 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -387.440502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.440502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.440502 (E_RNA) where: Base-Base interactions energy: -269.110 where: short stacking energy: -95.857 Base-Backbone interact. energy: 1.002 local terms energy: -119.332392 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -27.120 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: 346 Temperature: 0.950000 Total energy: -374.997414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.997414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.997414 (E_RNA) where: Base-Base interactions energy: -263.063 where: short stacking energy: -98.595 Base-Backbone interact. energy: -0.393 local terms energy: -111.541620 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -23.443 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -341.465142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.465142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.465142 (E_RNA) where: Base-Base interactions energy: -229.582 where: short stacking energy: -100.348 Base-Backbone interact. energy: -0.596 local terms energy: -111.287522 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -29.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -344.726871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.726871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.726871 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -95.980 Base-Backbone interact. energy: -1.339 local terms energy: -114.249087 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -29.093 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -332.228468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.228468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.228468 (E_RNA) where: Base-Base interactions energy: -228.118 where: short stacking energy: -102.267 Base-Backbone interact. energy: -0.035 local terms energy: -104.074895 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -323.214071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.214071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.214071 (E_RNA) where: Base-Base interactions energy: -211.642 where: short stacking energy: -93.025 Base-Backbone interact. energy: -0.086 local terms energy: -111.486568 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -18.947 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -299.177865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.177865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.177865 (E_RNA) where: Base-Base interactions energy: -213.186 where: short stacking energy: -87.706 Base-Backbone interact. energy: 0.895 local terms energy: -86.887221 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -21.779 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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -242.178279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.178279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.178279 (E_RNA) where: Base-Base interactions energy: -147.608 where: short stacking energy: -70.219 Base-Backbone interact. energy: 0.530 local terms energy: -95.100069 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -147.573242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.573242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.573242 (E_RNA) where: Base-Base interactions energy: -67.370 where: short stacking energy: -41.417 Base-Backbone interact. energy: -0.220 local terms energy: -79.983155 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -132.184868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.184868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.184868 (E_RNA) where: Base-Base interactions energy: -61.957 where: short stacking energy: -59.020 Base-Backbone interact. energy: -0.212 local terms energy: -70.015989 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -6.233 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: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -380.827448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.827448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.827448 (E_RNA) where: Base-Base interactions energy: -262.267 where: short stacking energy: -103.764 Base-Backbone interact. energy: -0.367 local terms energy: -118.193407 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -28.634 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: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -373.978351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.978351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.978351 (E_RNA) where: Base-Base interactions energy: -268.578 where: short stacking energy: -99.329 Base-Backbone interact. energy: -0.320 local terms energy: -105.080139 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -339.749087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.749087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.749087 (E_RNA) where: Base-Base interactions energy: -233.767 where: short stacking energy: -103.477 Base-Backbone interact. energy: -0.447 local terms energy: -105.535242 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -27.482 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: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -345.762453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.762453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.762453 (E_RNA) where: Base-Base interactions energy: -233.696 where: short stacking energy: -102.962 Base-Backbone interact. energy: -0.045 local terms energy: -112.021055 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -324.041763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.041763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.041763 (E_RNA) where: Base-Base interactions energy: -218.287 where: short stacking energy: -82.575 Base-Backbone interact. energy: -1.318 local terms energy: -104.436656 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -21.018 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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -320.493941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.493941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.493941 (E_RNA) where: Base-Base interactions energy: -214.037 where: short stacking energy: -91.067 Base-Backbone interact. energy: -0.050 local terms energy: -106.407290 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -24.559 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -318.856534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.856534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.856534 (E_RNA) where: Base-Base interactions energy: -209.741 where: short stacking energy: -92.398 Base-Backbone interact. energy: 0.260 local terms energy: -109.375744 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -247.368998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.368998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.368998 (E_RNA) where: Base-Base interactions energy: -142.936 where: short stacking energy: -68.314 Base-Backbone interact. energy: -0.023 local terms energy: -104.410193 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -143.108058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.108058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.108058 (E_RNA) where: Base-Base interactions energy: -80.521 where: short stacking energy: -51.717 Base-Backbone interact. energy: 0.351 local terms energy: -62.937499 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -4.661 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -116.723183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.723183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.723183 (E_RNA) where: Base-Base interactions energy: -41.152 where: short stacking energy: -39.074 Base-Backbone interact. energy: -0.236 local terms energy: -75.335303 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -375.421099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.421099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.421099 (E_RNA) where: Base-Base interactions energy: -266.808 where: short stacking energy: -102.150 Base-Backbone interact. energy: 0.452 local terms energy: -109.065244 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -376.934890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.934890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.934890 (E_RNA) where: Base-Base interactions energy: -258.664 where: short stacking energy: -100.674 Base-Backbone interact. energy: -0.132 local terms energy: -118.138597 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -354.031965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.031965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.031965 (E_RNA) where: Base-Base interactions energy: -241.667 where: short stacking energy: -114.572 Base-Backbone interact. energy: -0.510 local terms energy: -111.855005 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -32.619 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: 348 Temperature: 1.050000 Total energy: -333.437272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.437272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.437272 (E_RNA) where: Base-Base interactions energy: -230.612 where: short stacking energy: -87.084 Base-Backbone interact. energy: -0.650 local terms energy: -102.176024 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -27.101 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: 348 Temperature: 1.100000 Total energy: -316.270945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.270945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.270945 (E_RNA) where: Base-Base interactions energy: -217.786 where: short stacking energy: -84.264 Base-Backbone interact. energy: -0.116 local terms energy: -98.368897 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -14.185 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: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -318.726791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.726791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.726791 (E_RNA) where: Base-Base interactions energy: -219.228 where: short stacking energy: -97.479 Base-Backbone interact. energy: -2.251 local terms energy: -97.247712 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -283.205463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.205463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.205463 (E_RNA) where: Base-Base interactions energy: -184.964 where: short stacking energy: -82.512 Base-Backbone interact. energy: -0.113 local terms energy: -98.128415 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -322.030118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.030118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.030118 (E_RNA) where: Base-Base interactions energy: -215.820 where: short stacking energy: -93.142 Base-Backbone interact. energy: -0.639 local terms energy: -105.571135 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -121.561714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.561714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.561714 (E_RNA) where: Base-Base interactions energy: -49.194 where: short stacking energy: -45.494 Base-Backbone interact. energy: 2.198 local terms energy: -74.565759 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -116.767037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.767037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.767037 (E_RNA) where: Base-Base interactions energy: -48.371 where: short stacking energy: -43.126 Base-Backbone interact. energy: 0.989 local terms energy: -69.385927 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -0.003 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -377.025187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.025187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.025187 (E_RNA) where: Base-Base interactions energy: -266.366 where: short stacking energy: -103.545 Base-Backbone interact. energy: 0.970 local terms energy: -111.629214 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -367.227108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.227108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.227108 (E_RNA) where: Base-Base interactions energy: -259.647 where: short stacking energy: -106.662 Base-Backbone interact. energy: -0.470 local terms energy: -107.109236 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -350.873125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.873125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.873125 (E_RNA) where: Base-Base interactions energy: -238.393 where: short stacking energy: -98.088 Base-Backbone interact. energy: -0.202 local terms energy: -112.278010 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -18.296 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: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -338.522640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.522640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.522640 (E_RNA) where: Base-Base interactions energy: -228.260 where: short stacking energy: -106.936 Base-Backbone interact. energy: 0.817 local terms energy: -111.079721 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -319.385285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.385285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.385285 (E_RNA) where: Base-Base interactions energy: -218.883 where: short stacking energy: -95.939 Base-Backbone interact. energy: -0.117 local terms energy: -100.385583 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -329.992321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.992321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.992321 (E_RNA) where: Base-Base interactions energy: -218.520 where: short stacking energy: -92.650 Base-Backbone interact. energy: -0.322 local terms energy: -111.150376 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -18.250 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -265.720619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.720619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.720619 (E_RNA) where: Base-Base interactions energy: -172.236 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.280 local terms energy: -93.204584 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -309.252062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.252062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.252062 (E_RNA) where: Base-Base interactions energy: -221.309 where: short stacking energy: -96.819 Base-Backbone interact. energy: -0.852 local terms energy: -87.090819 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -124.783335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.783335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.783335 (E_RNA) where: Base-Base interactions energy: -48.280 where: short stacking energy: -45.051 Base-Backbone interact. energy: -1.193 local terms energy: -75.310056 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -133.852614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.852614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.852614 (E_RNA) where: Base-Base interactions energy: -54.430 where: short stacking energy: -39.138 Base-Backbone interact. energy: -0.230 local terms energy: -79.192644 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -2.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -376.097819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.097819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.097819 (E_RNA) where: Base-Base interactions energy: -256.111 where: short stacking energy: -97.833 Base-Backbone interact. energy: -0.736 local terms energy: -119.250988 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -25.106 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: 350 Temperature: 0.950000 Total energy: -368.812222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.812222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.812222 (E_RNA) where: Base-Base interactions energy: -255.120 where: short stacking energy: -98.419 Base-Backbone interact. energy: -0.324 local terms energy: -113.368779 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -17.800 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -360.136693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.136693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.136693 (E_RNA) where: Base-Base interactions energy: -245.829 where: short stacking energy: -101.717 Base-Backbone interact. energy: -0.906 local terms energy: -113.401441 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -334.625258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.625258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.625258 (E_RNA) where: Base-Base interactions energy: -223.832 where: short stacking energy: -100.170 Base-Backbone interact. energy: 1.306 local terms energy: -112.099149 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -318.658095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.658095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.658095 (E_RNA) where: Base-Base interactions energy: -208.677 where: short stacking energy: -87.159 Base-Backbone interact. energy: -0.326 local terms energy: -109.655747 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -302.889371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.889371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.889371 (E_RNA) where: Base-Base interactions energy: -203.384 where: short stacking energy: -92.423 Base-Backbone interact. energy: -0.479 local terms energy: -99.026398 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -298.871625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.871625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.871625 (E_RNA) where: Base-Base interactions energy: -196.424 where: short stacking energy: -86.942 Base-Backbone interact. energy: -0.184 local terms energy: -102.262938 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -249.353056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.353056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.353056 (E_RNA) where: Base-Base interactions energy: -158.282 where: short stacking energy: -73.201 Base-Backbone interact. energy: -0.511 local terms energy: -90.559478 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -124.468288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.468288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.468288 (E_RNA) where: Base-Base interactions energy: -46.495 where: short stacking energy: -26.885 Base-Backbone interact. energy: -0.328 local terms energy: -77.645033 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -1.714 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: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -106.555961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.555961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.555961 (E_RNA) where: Base-Base interactions energy: -35.011 where: short stacking energy: -28.439 Base-Backbone interact. energy: 0.027 local terms energy: -71.572553 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: 0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -373.850375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.850375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.850375 (E_RNA) where: Base-Base interactions energy: -255.970 where: short stacking energy: -95.887 Base-Backbone interact. energy: -0.297 local terms energy: -117.582993 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -27.704 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: 351 Temperature: 0.950000 Total energy: -369.542230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.542230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.542230 (E_RNA) where: Base-Base interactions energy: -261.178 where: short stacking energy: -95.174 Base-Backbone interact. energy: -0.594 local terms energy: -107.769681 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -23.763 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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -357.569753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.569753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.569753 (E_RNA) where: Base-Base interactions energy: -246.688 where: short stacking energy: -104.318 Base-Backbone interact. energy: -0.525 local terms energy: -110.357100 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -346.158443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.158443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.158443 (E_RNA) where: Base-Base interactions energy: -226.291 where: short stacking energy: -104.940 Base-Backbone interact. energy: -0.052 local terms energy: -119.815307 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -321.386930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.386930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.386930 (E_RNA) where: Base-Base interactions energy: -215.473 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.768 local terms energy: -105.145747 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -15.346 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: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -316.240506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.240506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.240506 (E_RNA) where: Base-Base interactions energy: -216.198 where: short stacking energy: -89.161 Base-Backbone interact. energy: -0.136 local terms energy: -99.906695 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -291.287339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.287339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.287339 (E_RNA) where: Base-Base interactions energy: -203.211 where: short stacking energy: -87.626 Base-Backbone interact. energy: -0.079 local terms energy: -87.996809 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -259.107279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.107279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.107279 (E_RNA) where: Base-Base interactions energy: -163.653 where: short stacking energy: -84.739 Base-Backbone interact. energy: -0.441 local terms energy: -95.013278 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -122.166387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.166387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.166387 (E_RNA) where: Base-Base interactions energy: -48.919 where: short stacking energy: -34.721 Base-Backbone interact. energy: 1.873 local terms energy: -75.120887 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -130.577749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.577749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.577749 (E_RNA) where: Base-Base interactions energy: -56.738 where: short stacking energy: -41.326 Base-Backbone interact. energy: 0.513 local terms energy: -74.352237 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -386.933928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.933928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.933928 (E_RNA) where: Base-Base interactions energy: -271.792 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.949 local terms energy: -114.193284 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -370.727881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.727881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.727881 (E_RNA) where: Base-Base interactions energy: -262.485 where: short stacking energy: -99.837 Base-Backbone interact. energy: -0.250 local terms energy: -107.993259 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -17.860 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -348.339725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.339725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.339725 (E_RNA) where: Base-Base interactions energy: -236.676 where: short stacking energy: -107.619 Base-Backbone interact. energy: 0.285 local terms energy: -111.949069 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -336.169101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.169101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.169101 (E_RNA) where: Base-Base interactions energy: -231.800 where: short stacking energy: -97.123 Base-Backbone interact. energy: -0.937 local terms energy: -103.432150 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -348.771895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.771895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.771895 (E_RNA) where: Base-Base interactions energy: -230.456 where: short stacking energy: -113.878 Base-Backbone interact. energy: -0.040 local terms energy: -118.275451 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -17.507 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: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -317.875906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.875906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.875906 (E_RNA) where: Base-Base interactions energy: -206.477 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.924 local terms energy: -110.475158 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -26.829 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -308.124564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.124564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.124564 (E_RNA) where: Base-Base interactions energy: -208.259 where: short stacking energy: -95.391 Base-Backbone interact. energy: -0.594 local terms energy: -99.271135 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -14.105 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: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -247.871204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.871204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.871204 (E_RNA) where: Base-Base interactions energy: -167.946 where: short stacking energy: -82.574 Base-Backbone interact. energy: -0.186 local terms energy: -79.738825 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -10.160 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -122.242793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.242793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.242793 (E_RNA) where: Base-Base interactions energy: -43.246 where: short stacking energy: -26.710 Base-Backbone interact. energy: -1.092 local terms energy: -77.904989 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -2.227 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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -116.574959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.574959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.574959 (E_RNA) where: Base-Base interactions energy: -39.437 where: short stacking energy: -41.237 Base-Backbone interact. energy: -0.191 local terms energy: -76.946624 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -6.062 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: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -381.926083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.926083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.926083 (E_RNA) where: Base-Base interactions energy: -263.483 where: short stacking energy: -99.795 Base-Backbone interact. energy: -0.188 local terms energy: -118.254716 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.477 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: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -347.408694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.408694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.408694 (E_RNA) where: Base-Base interactions energy: -232.461 where: short stacking energy: -107.179 Base-Backbone interact. energy: -0.896 local terms energy: -114.051363 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -363.913859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.913859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.913859 (E_RNA) where: Base-Base interactions energy: -256.876 where: short stacking energy: -97.471 Base-Backbone interact. energy: 1.331 local terms energy: -108.368528 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -13.569 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: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -346.458209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.458209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.458209 (E_RNA) where: Base-Base interactions energy: -245.349 where: short stacking energy: -107.368 Base-Backbone interact. energy: -0.189 local terms energy: -100.920482 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -327.272351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.272351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.272351 (E_RNA) where: Base-Base interactions energy: -224.924 where: short stacking energy: -102.020 Base-Backbone interact. energy: -0.625 local terms energy: -101.723276 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -323.824340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.824340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.824340 (E_RNA) where: Base-Base interactions energy: -210.149 where: short stacking energy: -102.097 Base-Backbone interact. energy: -0.158 local terms energy: -113.517738 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -18.770 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -298.032469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.032469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.032469 (E_RNA) where: Base-Base interactions energy: -205.878 where: short stacking energy: -82.055 Base-Backbone interact. energy: 1.532 local terms energy: -93.685832 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -246.911257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.911257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.911257 (E_RNA) where: Base-Base interactions energy: -164.929 where: short stacking energy: -80.496 Base-Backbone interact. energy: -0.143 local terms energy: -81.839994 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -149.924309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.924309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.924309 (E_RNA) where: Base-Base interactions energy: -78.021 where: short stacking energy: -59.939 Base-Backbone interact. energy: -0.257 local terms energy: -71.645865 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -10.531 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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -120.856109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.856109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.856109 (E_RNA) where: Base-Base interactions energy: -50.264 where: short stacking energy: -48.008 Base-Backbone interact. energy: -1.208 local terms energy: -69.383750 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -7.475 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: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -372.014278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.014278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.014278 (E_RNA) where: Base-Base interactions energy: -252.780 where: short stacking energy: -103.260 Base-Backbone interact. energy: -0.804 local terms energy: -118.430937 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -344.312506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.312506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.312506 (E_RNA) where: Base-Base interactions energy: -232.271 where: short stacking energy: -106.629 Base-Backbone interact. energy: -0.115 local terms energy: -111.926805 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -29.408 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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -361.209160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.209160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.209160 (E_RNA) where: Base-Base interactions energy: -249.662 where: short stacking energy: -96.282 Base-Backbone interact. energy: -0.092 local terms energy: -111.454344 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -326.702323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.702323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.702323 (E_RNA) where: Base-Base interactions energy: -224.228 where: short stacking energy: -97.226 Base-Backbone interact. energy: -0.454 local terms energy: -102.020468 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -24.100 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: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -337.884597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.884597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.884597 (E_RNA) where: Base-Base interactions energy: -226.574 where: short stacking energy: -104.587 Base-Backbone interact. energy: -0.056 local terms energy: -111.253979 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -329.491046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.491046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.491046 (E_RNA) where: Base-Base interactions energy: -225.157 where: short stacking energy: -100.559 Base-Backbone interact. energy: 0.703 local terms energy: -105.037457 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -295.476248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.476248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.476248 (E_RNA) where: Base-Base interactions energy: -210.134 where: short stacking energy: -85.535 Base-Backbone interact. energy: -0.210 local terms energy: -85.132186 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -13.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -263.911305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.911305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.911305 (E_RNA) where: Base-Base interactions energy: -170.866 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.195 local terms energy: -92.850037 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -156.682939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.682939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.682939 (E_RNA) where: Base-Base interactions energy: -79.481 where: short stacking energy: -36.667 Base-Backbone interact. energy: -1.141 local terms energy: -76.060460 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: 0.618 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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -152.139701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.139701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.139701 (E_RNA) where: Base-Base interactions energy: -81.151 where: short stacking energy: -48.307 Base-Backbone interact. energy: -2.949 local terms energy: -68.039065 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -384.741096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.741096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.741096 (E_RNA) where: Base-Base interactions energy: -270.864 where: short stacking energy: -108.114 Base-Backbone interact. energy: -0.446 local terms energy: -113.430623 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -369.144437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.144437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.144437 (E_RNA) where: Base-Base interactions energy: -253.566 where: short stacking energy: -98.226 Base-Backbone interact. energy: -0.167 local terms energy: -115.411167 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -348.270134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.270134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.270134 (E_RNA) where: Base-Base interactions energy: -232.668 where: short stacking energy: -105.000 Base-Backbone interact. energy: -0.395 local terms energy: -115.206544 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -29.874 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: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -333.960992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.960992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.960992 (E_RNA) where: Base-Base interactions energy: -226.619 where: short stacking energy: -103.255 Base-Backbone interact. energy: -0.712 local terms energy: -106.629940 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -333.940351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.940351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.940351 (E_RNA) where: Base-Base interactions energy: -212.056 where: short stacking energy: -94.584 Base-Backbone interact. energy: -0.751 local terms energy: -121.133143 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -28.278 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -312.801910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.801910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.801910 (E_RNA) where: Base-Base interactions energy: -212.827 where: short stacking energy: -94.278 Base-Backbone interact. energy: -0.032 local terms energy: -99.942838 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -11.579 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: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -302.261851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.261851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.261851 (E_RNA) where: Base-Base interactions energy: -207.480 where: short stacking energy: -84.478 Base-Backbone interact. energy: -0.138 local terms energy: -94.643490 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -245.841870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.841870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.841870 (E_RNA) where: Base-Base interactions energy: -159.989 where: short stacking energy: -61.107 Base-Backbone interact. energy: -0.247 local terms energy: -85.606597 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -133.297621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.297621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.297621 (E_RNA) where: Base-Base interactions energy: -54.832 where: short stacking energy: -50.305 Base-Backbone interact. energy: -0.526 local terms energy: -77.939370 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -118.795304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.795304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.795304 (E_RNA) where: Base-Base interactions energy: -48.231 where: short stacking energy: -26.742 Base-Backbone interact. energy: -0.719 local terms energy: -69.845622 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -2.001 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -384.928863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.928863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.928863 (E_RNA) where: Base-Base interactions energy: -270.822 where: short stacking energy: -103.237 Base-Backbone interact. energy: -1.026 local terms energy: -113.081605 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -373.912978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.912978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.912978 (E_RNA) where: Base-Base interactions energy: -255.706 where: short stacking energy: -97.871 Base-Backbone interact. energy: -0.209 local terms energy: -117.997830 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -26.980 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -350.825627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.825627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.825627 (E_RNA) where: Base-Base interactions energy: -238.261 where: short stacking energy: -112.562 Base-Backbone interact. energy: -0.044 local terms energy: -112.520321 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -13.437 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: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -343.683455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.683455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.683455 (E_RNA) where: Base-Base interactions energy: -233.719 where: short stacking energy: -105.235 Base-Backbone interact. energy: -0.606 local terms energy: -109.357825 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -29.921 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: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -322.961271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.961271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.961271 (E_RNA) where: Base-Base interactions energy: -216.331 where: short stacking energy: -99.206 Base-Backbone interact. energy: -1.494 local terms energy: -105.136401 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -14.809 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: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -296.847540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.847540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.847540 (E_RNA) where: Base-Base interactions energy: -209.407 where: short stacking energy: -86.293 Base-Backbone interact. energy: -3.063 local terms energy: -84.377275 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -17.441 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: 356 Temperature: 1.200000 Total energy: -307.290047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.290047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.290047 (E_RNA) where: Base-Base interactions energy: -208.322 where: short stacking energy: -82.188 Base-Backbone interact. energy: -0.195 local terms energy: -98.773047 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -248.482918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.482918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.482918 (E_RNA) where: Base-Base interactions energy: -151.620 where: short stacking energy: -77.166 Base-Backbone interact. energy: -0.182 local terms energy: -96.681007 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -113.986595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.986595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.986595 (E_RNA) where: Base-Base interactions energy: -39.530 where: short stacking energy: -36.011 Base-Backbone interact. energy: -0.413 local terms energy: -74.044014 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -114.700151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.700151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.700151 (E_RNA) where: Base-Base interactions energy: -43.824 where: short stacking energy: -39.045 Base-Backbone interact. energy: -0.422 local terms energy: -70.454417 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -385.383469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.383469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.383469 (E_RNA) where: Base-Base interactions energy: -274.773 where: short stacking energy: -107.972 Base-Backbone interact. energy: -0.192 local terms energy: -110.418617 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -388.028589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.028589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.028589 (E_RNA) where: Base-Base interactions energy: -272.673 where: short stacking energy: -104.901 Base-Backbone interact. energy: -0.253 local terms energy: -115.102527 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -25.948 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: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -332.130200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.130200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.130200 (E_RNA) where: Base-Base interactions energy: -226.392 where: short stacking energy: -98.768 Base-Backbone interact. energy: -0.189 local terms energy: -105.548644 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -328.428312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.428312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.428312 (E_RNA) where: Base-Base interactions energy: -222.649 where: short stacking energy: -97.363 Base-Backbone interact. energy: -0.516 local terms energy: -105.263094 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -16.006 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: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -330.656937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.656937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.656937 (E_RNA) where: Base-Base interactions energy: -221.100 where: short stacking energy: -106.513 Base-Backbone interact. energy: -0.196 local terms energy: -109.361240 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -16.805 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: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -312.664631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.664631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.664631 (E_RNA) where: Base-Base interactions energy: -210.593 where: short stacking energy: -82.411 Base-Backbone interact. energy: -0.872 local terms energy: -101.198831 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -285.338897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.338897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.338897 (E_RNA) where: Base-Base interactions energy: -192.793 where: short stacking energy: -82.720 Base-Backbone interact. energy: -0.343 local terms energy: -92.202904 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -20.456 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: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -245.245678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.245678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.245678 (E_RNA) where: Base-Base interactions energy: -144.932 where: short stacking energy: -58.797 Base-Backbone interact. energy: -0.557 local terms energy: -99.756958 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -13.504 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: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -137.247636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.247636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.247636 (E_RNA) where: Base-Base interactions energy: -59.250 where: short stacking energy: -52.132 Base-Backbone interact. energy: -0.215 local terms energy: -77.782300 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -106.604417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.604417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.604417 (E_RNA) where: Base-Base interactions energy: -50.364 where: short stacking energy: -38.531 Base-Backbone interact. energy: -0.460 local terms energy: -55.781126 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -9.759 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -2.417 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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -386.081014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.081014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.081014 (E_RNA) where: Base-Base interactions energy: -265.232 where: short stacking energy: -106.752 Base-Backbone interact. energy: -0.248 local terms energy: -120.600823 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -381.526135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.526135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.526135 (E_RNA) where: Base-Base interactions energy: -267.745 where: short stacking energy: -104.384 Base-Backbone interact. energy: -0.850 local terms energy: -112.930652 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -336.417580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.417580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.417580 (E_RNA) where: Base-Base interactions energy: -224.955 where: short stacking energy: -106.325 Base-Backbone interact. energy: -0.083 local terms energy: -111.380230 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -323.453034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.453034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.453034 (E_RNA) where: Base-Base interactions energy: -217.582 where: short stacking energy: -93.064 Base-Backbone interact. energy: -0.333 local terms energy: -105.537590 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -309.354160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.354160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.354160 (E_RNA) where: Base-Base interactions energy: -212.701 where: short stacking energy: -87.315 Base-Backbone interact. energy: -0.358 local terms energy: -96.295674 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -309.879661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.879661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.879661 (E_RNA) where: Base-Base interactions energy: -217.038 where: short stacking energy: -94.293 Base-Backbone interact. energy: -0.381 local terms energy: -92.461036 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -256.462483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.462483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.462483 (E_RNA) where: Base-Base interactions energy: -160.758 where: short stacking energy: -81.860 Base-Backbone interact. energy: 0.421 local terms energy: -96.125772 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -284.288155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.288155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.288155 (E_RNA) where: Base-Base interactions energy: -189.053 where: short stacking energy: -76.774 Base-Backbone interact. energy: -0.703 local terms energy: -94.532389 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -13.273 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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -123.921362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.921362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.921362 (E_RNA) where: Base-Base interactions energy: -56.448 where: short stacking energy: -56.448 Base-Backbone interact. energy: -0.179 local terms energy: -67.294283 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -119.194576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.194576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.194576 (E_RNA) where: Base-Base interactions energy: -50.270 where: short stacking energy: -45.298 Base-Backbone interact. energy: -0.181 local terms energy: -68.743579 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -391.268268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.268268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.268268 (E_RNA) where: Base-Base interactions energy: -270.126 where: short stacking energy: -108.866 Base-Backbone interact. energy: 1.444 local terms energy: -122.586841 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -17.916 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: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -384.253967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.253967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.253967 (E_RNA) where: Base-Base interactions energy: -271.700 where: short stacking energy: -101.830 Base-Backbone interact. energy: -0.675 local terms energy: -111.878591 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -342.690323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.690323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.690323 (E_RNA) where: Base-Base interactions energy: -228.983 where: short stacking energy: -113.215 Base-Backbone interact. energy: -0.714 local terms energy: -112.993591 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -325.585967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.585967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.585967 (E_RNA) where: Base-Base interactions energy: -214.699 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.087 local terms energy: -110.799776 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -312.259976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.259976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.259976 (E_RNA) where: Base-Base interactions energy: -209.652 where: short stacking energy: -92.326 Base-Backbone interact. energy: -0.115 local terms energy: -102.492417 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -28.501 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: 359 Temperature: 1.150000 Total energy: -325.350198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.350198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.350198 (E_RNA) where: Base-Base interactions energy: -231.060 where: short stacking energy: -96.924 Base-Backbone interact. energy: 1.012 local terms energy: -95.302152 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -14.352 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -279.254018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.254018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.254018 (E_RNA) where: Base-Base interactions energy: -184.145 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.220 local terms energy: -94.888803 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -251.986603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.986603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.986603 (E_RNA) where: Base-Base interactions energy: -157.799 where: short stacking energy: -80.320 Base-Backbone interact. energy: -0.421 local terms energy: -93.767020 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -14.914 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: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -113.551872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.551872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.551872 (E_RNA) where: Base-Base interactions energy: -41.094 where: short stacking energy: -39.976 Base-Backbone interact. energy: -0.127 local terms energy: -72.330746 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -144.132608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.132608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.132608 (E_RNA) where: Base-Base interactions energy: -69.772 where: short stacking energy: -42.124 Base-Backbone interact. energy: -0.047 local terms energy: -74.314172 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -7.339 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: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -388.699541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.699541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.699541 (E_RNA) where: Base-Base interactions energy: -272.627 where: short stacking energy: -106.958 Base-Backbone interact. energy: -0.217 local terms energy: -115.855794 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -374.004497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.004497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.004497 (E_RNA) where: Base-Base interactions energy: -262.086 where: short stacking energy: -102.957 Base-Backbone interact. energy: -0.401 local terms energy: -111.517913 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -349.411324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.411324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.411324 (E_RNA) where: Base-Base interactions energy: -232.296 where: short stacking energy: -103.271 Base-Backbone interact. energy: -0.264 local terms energy: -116.851264 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -333.382693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.382693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.382693 (E_RNA) where: Base-Base interactions energy: -233.895 where: short stacking energy: -98.138 Base-Backbone interact. energy: 0.050 local terms energy: -99.538117 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -324.194179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.194179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.194179 (E_RNA) where: Base-Base interactions energy: -218.264 where: short stacking energy: -94.735 Base-Backbone interact. energy: -0.422 local terms energy: -105.507891 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -308.545569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.545569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.545569 (E_RNA) where: Base-Base interactions energy: -202.848 where: short stacking energy: -88.357 Base-Backbone interact. energy: -0.733 local terms energy: -104.965076 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -268.478909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.478909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.478909 (E_RNA) where: Base-Base interactions energy: -166.248 where: short stacking energy: -79.816 Base-Backbone interact. energy: -0.107 local terms energy: -102.124081 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -13.335 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -263.253032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.253032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.253032 (E_RNA) where: Base-Base interactions energy: -163.411 where: short stacking energy: -86.121 Base-Backbone interact. energy: -0.352 local terms energy: -99.490281 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -155.490807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.490807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.490807 (E_RNA) where: Base-Base interactions energy: -74.484 where: short stacking energy: -50.531 Base-Backbone interact. energy: -0.267 local terms energy: -80.739523 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -117.610402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.610402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.610402 (E_RNA) where: Base-Base interactions energy: -49.147 where: short stacking energy: -39.876 Base-Backbone interact. energy: -0.380 local terms energy: -68.083319 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -5.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -388.607638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.607638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.607638 (E_RNA) where: Base-Base interactions energy: -268.521 where: short stacking energy: -109.485 Base-Backbone interact. energy: -0.266 local terms energy: -119.820970 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -357.875373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.875373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.875373 (E_RNA) where: Base-Base interactions energy: -235.509 where: short stacking energy: -107.378 Base-Backbone interact. energy: 0.957 local terms energy: -123.323271 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -377.127781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.127781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.127781 (E_RNA) where: Base-Base interactions energy: -262.116 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.534 local terms energy: -114.477712 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -334.445605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.445605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.445605 (E_RNA) where: Base-Base interactions energy: -216.961 where: short stacking energy: -86.312 Base-Backbone interact. energy: 0.872 local terms energy: -118.355964 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -18.027 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -330.578032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.578032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.578032 (E_RNA) where: Base-Base interactions energy: -228.502 where: short stacking energy: -91.743 Base-Backbone interact. energy: -0.163 local terms energy: -101.913036 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -313.938132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.938132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.938132 (E_RNA) where: Base-Base interactions energy: -202.591 where: short stacking energy: -82.633 Base-Backbone interact. energy: -0.373 local terms energy: -110.974272 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -249.947100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.947100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.947100 (E_RNA) where: Base-Base interactions energy: -160.636 where: short stacking energy: -85.961 Base-Backbone interact. energy: -0.921 local terms energy: -88.390317 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -8.917 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: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -254.468339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.468339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.468339 (E_RNA) where: Base-Base interactions energy: -167.577 where: short stacking energy: -73.655 Base-Backbone interact. energy: -0.382 local terms energy: -86.509975 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -128.353519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.353519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.353519 (E_RNA) where: Base-Base interactions energy: -45.996 where: short stacking energy: -40.874 Base-Backbone interact. energy: 0.238 local terms energy: -82.596056 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -109.024950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.024950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.024950 (E_RNA) where: Base-Base interactions energy: -38.322 where: short stacking energy: -33.356 Base-Backbone interact. energy: 2.048 local terms energy: -72.750408 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -12.173 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -389.860722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.860722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.860722 (E_RNA) where: Base-Base interactions energy: -273.518 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.363 local terms energy: -115.980023 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -342.059947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.059947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.059947 (E_RNA) where: Base-Base interactions energy: -237.111 where: short stacking energy: -109.995 Base-Backbone interact. energy: -1.102 local terms energy: -103.846277 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -25.531 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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -375.946925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.946925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.946925 (E_RNA) where: Base-Base interactions energy: -264.459 where: short stacking energy: -103.761 Base-Backbone interact. energy: -0.153 local terms energy: -111.335161 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -334.437644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.437644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.437644 (E_RNA) where: Base-Base interactions energy: -221.703 where: short stacking energy: -97.940 Base-Backbone interact. energy: -0.122 local terms energy: -112.612941 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -27.040 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -332.684086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.684086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.684086 (E_RNA) where: Base-Base interactions energy: -219.111 where: short stacking energy: -101.377 Base-Backbone interact. energy: -2.366 local terms energy: -111.207615 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -305.576917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.576917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.576917 (E_RNA) where: Base-Base interactions energy: -203.285 where: short stacking energy: -86.780 Base-Backbone interact. energy: -0.415 local terms energy: -101.877281 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -14.557 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: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -263.116186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.116186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.116186 (E_RNA) where: Base-Base interactions energy: -166.062 where: short stacking energy: -75.676 Base-Backbone interact. energy: -0.295 local terms energy: -96.759385 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -255.673062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.673062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.673062 (E_RNA) where: Base-Base interactions energy: -168.072 where: short stacking energy: -75.646 Base-Backbone interact. energy: -1.234 local terms energy: -86.366549 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -152.269616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.269616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.269616 (E_RNA) where: Base-Base interactions energy: -68.624 where: short stacking energy: -51.901 Base-Backbone interact. energy: 0.063 local terms energy: -83.708829 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -120.879215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.879215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.879215 (E_RNA) where: Base-Base interactions energy: -47.695 where: short stacking energy: -43.325 Base-Backbone interact. energy: 0.596 local terms energy: -73.780585 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -394.841397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.841397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.841397 (E_RNA) where: Base-Base interactions energy: -272.468 where: short stacking energy: -107.150 Base-Backbone interact. energy: -0.225 local terms energy: -122.148131 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -375.980380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.980380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.980380 (E_RNA) where: Base-Base interactions energy: -260.125 where: short stacking energy: -102.636 Base-Backbone interact. energy: -0.312 local terms energy: -115.542815 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -30.342 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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -346.164767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.164767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.164767 (E_RNA) where: Base-Base interactions energy: -227.835 where: short stacking energy: -105.358 Base-Backbone interact. energy: -0.233 local terms energy: -118.096356 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -34.235 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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -333.747295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.747295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.747295 (E_RNA) where: Base-Base interactions energy: -224.397 where: short stacking energy: -103.701 Base-Backbone interact. energy: -0.989 local terms energy: -108.361083 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -12.640 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: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -339.792516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.792516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.792516 (E_RNA) where: Base-Base interactions energy: -222.044 where: short stacking energy: -97.758 Base-Backbone interact. energy: -0.249 local terms energy: -117.500131 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -15.746 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: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -327.580125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.580125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.580125 (E_RNA) where: Base-Base interactions energy: -218.083 where: short stacking energy: -101.884 Base-Backbone interact. energy: -0.739 local terms energy: -108.758178 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -263.295112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.295112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.295112 (E_RNA) where: Base-Base interactions energy: -173.972 where: short stacking energy: -80.235 Base-Backbone interact. energy: -0.274 local terms energy: -89.049486 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -13.807 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: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -255.326344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.326344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.326344 (E_RNA) where: Base-Base interactions energy: -170.208 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.173 local terms energy: -84.945544 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -22.548 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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -120.484833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.484833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.484833 (E_RNA) where: Base-Base interactions energy: -38.479 where: short stacking energy: -37.133 Base-Backbone interact. energy: -0.222 local terms energy: -81.784547 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -114.368280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.368280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.368280 (E_RNA) where: Base-Base interactions energy: -51.545 where: short stacking energy: -34.418 Base-Backbone interact. energy: -0.125 local terms energy: -62.698397 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -385.585876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.585876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.585876 (E_RNA) where: Base-Base interactions energy: -271.481 where: short stacking energy: -105.955 Base-Backbone interact. energy: -0.204 local terms energy: -113.901397 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -376.568540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.568540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.568540 (E_RNA) where: Base-Base interactions energy: -265.230 where: short stacking energy: -97.327 Base-Backbone interact. energy: -0.220 local terms energy: -111.118185 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -352.711235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.711235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.711235 (E_RNA) where: Base-Base interactions energy: -238.662 where: short stacking energy: -107.869 Base-Backbone interact. energy: 0.339 local terms energy: -114.388342 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -29.832 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -348.870253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.870253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.870253 (E_RNA) where: Base-Base interactions energy: -240.572 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.665 local terms energy: -107.633092 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -329.687411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.687411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.687411 (E_RNA) where: Base-Base interactions energy: -222.999 where: short stacking energy: -102.849 Base-Backbone interact. energy: -0.179 local terms energy: -106.509391 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -16.494 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: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -322.227657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.227657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.227657 (E_RNA) where: Base-Base interactions energy: -214.587 where: short stacking energy: -96.765 Base-Backbone interact. energy: -0.075 local terms energy: -107.565683 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -280.024026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.024026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.024026 (E_RNA) where: Base-Base interactions energy: -190.488 where: short stacking energy: -77.350 Base-Backbone interact. energy: -0.020 local terms energy: -89.515681 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -262.808252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.808252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.808252 (E_RNA) where: Base-Base interactions energy: -173.156 where: short stacking energy: -78.658 Base-Backbone interact. energy: 2.822 local terms energy: -92.474482 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -132.225518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.225518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.225518 (E_RNA) where: Base-Base interactions energy: -68.481 where: short stacking energy: -38.878 Base-Backbone interact. energy: -0.305 local terms energy: -63.439855 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: 3.053 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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -109.739097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.739097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.739097 (E_RNA) where: Base-Base interactions energy: -46.406 where: short stacking energy: -43.127 Base-Backbone interact. energy: -0.171 local terms energy: -63.161267 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -380.070457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.070457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.070457 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -99.149 Base-Backbone interact. energy: -0.235 local terms energy: -117.510596 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -354.258901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.258901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.258901 (E_RNA) where: Base-Base interactions energy: -239.370 where: short stacking energy: -111.698 Base-Backbone interact. energy: -0.575 local terms energy: -114.313775 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -30.663 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -377.341386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.341386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.341386 (E_RNA) where: Base-Base interactions energy: -258.719 where: short stacking energy: -103.365 Base-Backbone interact. energy: -0.373 local terms energy: -118.249102 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -14.081 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -349.041172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.041172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.041172 (E_RNA) where: Base-Base interactions energy: -235.200 where: short stacking energy: -103.233 Base-Backbone interact. energy: 0.597 local terms energy: -114.437929 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -33.218 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -329.244515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.244515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.244515 (E_RNA) where: Base-Base interactions energy: -220.507 where: short stacking energy: -97.121 Base-Backbone interact. energy: -0.065 local terms energy: -108.672198 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -323.618124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.618124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.618124 (E_RNA) where: Base-Base interactions energy: -222.226 where: short stacking energy: -98.250 Base-Backbone interact. energy: -0.036 local terms energy: -101.356263 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -313.799916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.799916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.799916 (E_RNA) where: Base-Base interactions energy: -217.033 where: short stacking energy: -84.717 Base-Backbone interact. energy: -0.557 local terms energy: -96.209748 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -268.979959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.979959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.979959 (E_RNA) where: Base-Base interactions energy: -179.038 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.199 local terms energy: -89.742996 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -190.288357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.288357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.288357 (E_RNA) where: Base-Base interactions energy: -112.072 where: short stacking energy: -55.045 Base-Backbone interact. energy: -0.591 local terms energy: -77.626046 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -12.956 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: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -150.496977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.496977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.496977 (E_RNA) where: Base-Base interactions energy: -75.719 where: short stacking energy: -43.495 Base-Backbone interact. energy: 2.479 local terms energy: -77.257265 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -6.980 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: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -377.322429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.322429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.322429 (E_RNA) where: Base-Base interactions energy: -270.604 where: short stacking energy: -106.091 Base-Backbone interact. energy: 0.552 local terms energy: -107.270131 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -27.513 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: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -348.963440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.963440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.963440 (E_RNA) where: Base-Base interactions energy: -227.364 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.070 local terms energy: -121.529016 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -371.195618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.195618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.195618 (E_RNA) where: Base-Base interactions energy: -265.395 where: short stacking energy: -99.686 Base-Backbone interact. energy: -0.190 local terms energy: -105.610614 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -338.981644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.981644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.981644 (E_RNA) where: Base-Base interactions energy: -232.373 where: short stacking energy: -96.711 Base-Backbone interact. energy: -1.790 local terms energy: -104.819034 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -327.699733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.699733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.699733 (E_RNA) where: Base-Base interactions energy: -223.394 where: short stacking energy: -101.887 Base-Backbone interact. energy: -0.154 local terms energy: -104.152116 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -326.695227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.695227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.695227 (E_RNA) where: Base-Base interactions energy: -219.235 where: short stacking energy: -102.021 Base-Backbone interact. energy: -0.772 local terms energy: -106.687647 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -286.488750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.488750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.488750 (E_RNA) where: Base-Base interactions energy: -186.803 where: short stacking energy: -77.730 Base-Backbone interact. energy: -0.111 local terms energy: -99.574185 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -19.713 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -258.204351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.204351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.204351 (E_RNA) where: Base-Base interactions energy: -174.792 where: short stacking energy: -76.432 Base-Backbone interact. energy: -0.243 local terms energy: -83.169457 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -2.637 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -173.956910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.956910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.956910 (E_RNA) where: Base-Base interactions energy: -101.963 where: short stacking energy: -41.417 Base-Backbone interact. energy: -0.200 local terms energy: -71.793171 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -168.040319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.040319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.040319 (E_RNA) where: Base-Base interactions energy: -97.827 where: short stacking energy: -58.069 Base-Backbone interact. energy: -0.418 local terms energy: -69.795027 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -388.290078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.290078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.290078 (E_RNA) where: Base-Base interactions energy: -269.389 where: short stacking energy: -110.399 Base-Backbone interact. energy: -0.742 local terms energy: -118.159704 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -18.497 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -378.784911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.784911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.784911 (E_RNA) where: Base-Base interactions energy: -263.628 where: short stacking energy: -106.897 Base-Backbone interact. energy: -0.281 local terms energy: -114.876078 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -348.946719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.946719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.946719 (E_RNA) where: Base-Base interactions energy: -232.914 where: short stacking energy: -103.949 Base-Backbone interact. energy: 0.958 local terms energy: -116.990790 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -27.505 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -332.979339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.979339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.979339 (E_RNA) where: Base-Base interactions energy: -224.307 where: short stacking energy: -92.249 Base-Backbone interact. energy: -0.479 local terms energy: -108.192757 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -338.172930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.172930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.172930 (E_RNA) where: Base-Base interactions energy: -225.765 where: short stacking energy: -95.983 Base-Backbone interact. energy: -0.278 local terms energy: -112.129906 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -317.295311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.295311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.295311 (E_RNA) where: Base-Base interactions energy: -220.668 where: short stacking energy: -91.274 Base-Backbone interact. energy: -0.774 local terms energy: -95.852936 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -248.367641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.367641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.367641 (E_RNA) where: Base-Base interactions energy: -156.130 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.158 local terms energy: -92.079927 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -12.994 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: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -260.745115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.745115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.745115 (E_RNA) where: Base-Base interactions energy: -164.999 where: short stacking energy: -72.636 Base-Backbone interact. energy: -0.154 local terms energy: -95.592605 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -135.960421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.960421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.960421 (E_RNA) where: Base-Base interactions energy: -58.166 where: short stacking energy: -52.304 Base-Backbone interact. energy: -0.041 local terms energy: -77.753980 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -180.812829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.812829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.812829 (E_RNA) where: Base-Base interactions energy: -105.688 where: short stacking energy: -57.037 Base-Backbone interact. energy: 1.105 local terms energy: -76.230076 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -391.614316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.614316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.614316 (E_RNA) where: Base-Base interactions energy: -272.219 where: short stacking energy: -103.001 Base-Backbone interact. energy: -0.217 local terms energy: -119.178019 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.364 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: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -374.183302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.183302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.183302 (E_RNA) where: Base-Base interactions energy: -258.372 where: short stacking energy: -106.881 Base-Backbone interact. energy: -0.206 local terms energy: -115.605346 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -18.588 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: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -333.875657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.875657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.875657 (E_RNA) where: Base-Base interactions energy: -227.391 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.570 local terms energy: -105.914623 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -334.241463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.241463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.241463 (E_RNA) where: Base-Base interactions energy: -232.381 where: short stacking energy: -106.190 Base-Backbone interact. energy: -0.136 local terms energy: -101.724572 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -332.980237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.980237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.980237 (E_RNA) where: Base-Base interactions energy: -225.772 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.232 local terms energy: -106.976445 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -320.274027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.274027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.274027 (E_RNA) where: Base-Base interactions energy: -216.210 where: short stacking energy: -88.508 Base-Backbone interact. energy: -0.615 local terms energy: -103.448555 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -17.717 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: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -265.456112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.456112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.456112 (E_RNA) where: Base-Base interactions energy: -170.424 where: short stacking energy: -75.618 Base-Backbone interact. energy: -0.666 local terms energy: -94.366248 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -16.632 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: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -240.367246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.367246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.367246 (E_RNA) where: Base-Base interactions energy: -156.311 where: short stacking energy: -73.092 Base-Backbone interact. energy: -0.853 local terms energy: -83.202762 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -166.877114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.877114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.877114 (E_RNA) where: Base-Base interactions energy: -83.263 where: short stacking energy: -54.084 Base-Backbone interact. energy: -0.084 local terms energy: -83.530090 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -7.537 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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -118.828532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.828532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.828532 (E_RNA) where: Base-Base interactions energy: -64.657 where: short stacking energy: -47.612 Base-Backbone interact. energy: -0.193 local terms energy: -53.978760 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -393.096807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.096807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.096807 (E_RNA) where: Base-Base interactions energy: -277.507 where: short stacking energy: -110.682 Base-Backbone interact. energy: -0.141 local terms energy: -115.448617 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -17.448 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -379.592948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.592948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.592948 (E_RNA) where: Base-Base interactions energy: -265.801 where: short stacking energy: -102.626 Base-Backbone interact. energy: -0.345 local terms energy: -113.446914 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -13.191 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: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -334.050249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.050249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.050249 (E_RNA) where: Base-Base interactions energy: -215.281 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.734 local terms energy: -118.035530 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -326.837869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.837869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.837869 (E_RNA) where: Base-Base interactions energy: -224.837 where: short stacking energy: -91.358 Base-Backbone interact. energy: 0.683 local terms energy: -102.684679 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -328.789604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.789604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.789604 (E_RNA) where: Base-Base interactions energy: -216.915 where: short stacking energy: -96.647 Base-Backbone interact. energy: -0.318 local terms energy: -111.556958 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -328.428854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.428854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.428854 (E_RNA) where: Base-Base interactions energy: -220.513 where: short stacking energy: -102.137 Base-Backbone interact. energy: -0.216 local terms energy: -107.699186 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -11.741 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: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -255.753206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.753206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.753206 (E_RNA) where: Base-Base interactions energy: -166.075 where: short stacking energy: -79.534 Base-Backbone interact. energy: -0.065 local terms energy: -89.613296 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -20.485 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -246.131258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.131258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.131258 (E_RNA) where: Base-Base interactions energy: -156.249 where: short stacking energy: -80.043 Base-Backbone interact. energy: -0.540 local terms energy: -89.341514 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -173.079732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.079732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.079732 (E_RNA) where: Base-Base interactions energy: -93.331 where: short stacking energy: -53.372 Base-Backbone interact. energy: -0.295 local terms energy: -79.454038 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -107.288198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.288198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.288198 (E_RNA) where: Base-Base interactions energy: -43.593 where: short stacking energy: -33.042 Base-Backbone interact. energy: -0.287 local terms energy: -63.408642 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -8.248 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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -387.846764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.846764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.846764 (E_RNA) where: Base-Base interactions energy: -266.682 where: short stacking energy: -106.181 Base-Backbone interact. energy: -0.153 local terms energy: -121.012041 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -374.103940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.103940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.103940 (E_RNA) where: Base-Base interactions energy: -255.874 where: short stacking energy: -103.867 Base-Backbone interact. energy: -0.546 local terms energy: -117.683882 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -342.708445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.708445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.708445 (E_RNA) where: Base-Base interactions energy: -230.379 where: short stacking energy: -100.175 Base-Backbone interact. energy: -0.122 local terms energy: -112.206832 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -330.348885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.348885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.348885 (E_RNA) where: Base-Base interactions energy: -226.007 where: short stacking energy: -105.373 Base-Backbone interact. energy: 0.174 local terms energy: -104.515756 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -321.370298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.370298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.370298 (E_RNA) where: Base-Base interactions energy: -228.966 where: short stacking energy: -94.211 Base-Backbone interact. energy: -0.191 local terms energy: -92.213486 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -20.820 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: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -324.974264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.974264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.974264 (E_RNA) where: Base-Base interactions energy: -218.718 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.618 local terms energy: -105.637524 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -15.837 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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -250.742835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.742835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.742835 (E_RNA) where: Base-Base interactions energy: -157.676 where: short stacking energy: -77.773 Base-Backbone interact. energy: 0.503 local terms energy: -93.569613 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -271.895561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.895561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.895561 (E_RNA) where: Base-Base interactions energy: -173.305 where: short stacking energy: -94.612 Base-Backbone interact. energy: -0.610 local terms energy: -97.979738 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -16.247 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: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -127.825433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.825433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.825433 (E_RNA) where: Base-Base interactions energy: -57.901 where: short stacking energy: -33.523 Base-Backbone interact. energy: -0.566 local terms energy: -69.358262 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -156.322954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.322954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.322954 (E_RNA) where: Base-Base interactions energy: -88.356 where: short stacking energy: -49.168 Base-Backbone interact. energy: 0.790 local terms energy: -68.756943 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -0.879 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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -383.259921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.259921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.259921 (E_RNA) where: Base-Base interactions energy: -264.232 where: short stacking energy: -105.663 Base-Backbone interact. energy: -0.642 local terms energy: -118.385423 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -28.048 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: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -388.924374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.924374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.924374 (E_RNA) where: Base-Base interactions energy: -276.738 where: short stacking energy: -105.238 Base-Backbone interact. energy: -0.907 local terms energy: -111.278966 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -30.593 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -337.418876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.418876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.418876 (E_RNA) where: Base-Base interactions energy: -226.637 where: short stacking energy: -101.514 Base-Backbone interact. energy: -0.145 local terms energy: -110.636729 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -329.821975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.821975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.821975 (E_RNA) where: Base-Base interactions energy: -222.014 where: short stacking energy: -97.739 Base-Backbone interact. energy: 0.068 local terms energy: -107.876477 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -328.725783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.725783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.725783 (E_RNA) where: Base-Base interactions energy: -227.278 where: short stacking energy: -94.810 Base-Backbone interact. energy: 2.253 local terms energy: -103.701269 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -279.300427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.300427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.300427 (E_RNA) where: Base-Base interactions energy: -200.266 where: short stacking energy: -93.422 Base-Backbone interact. energy: -0.026 local terms energy: -79.008519 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -307.203220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.203220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.203220 (E_RNA) where: Base-Base interactions energy: -216.279 where: short stacking energy: -90.288 Base-Backbone interact. energy: -0.132 local terms energy: -90.792363 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -248.590851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.590851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.590851 (E_RNA) where: Base-Base interactions energy: -156.073 where: short stacking energy: -79.412 Base-Backbone interact. energy: -0.245 local terms energy: -92.273130 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -145.734278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.734278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.734278 (E_RNA) where: Base-Base interactions energy: -63.844 where: short stacking energy: -53.550 Base-Backbone interact. energy: -0.213 local terms energy: -81.677308 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -7.672 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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -159.503094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.503094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.503094 (E_RNA) where: Base-Base interactions energy: -81.296 where: short stacking energy: -51.019 Base-Backbone interact. energy: -0.186 local terms energy: -78.021153 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -5.719 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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -387.715674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.715674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.715674 (E_RNA) where: Base-Base interactions energy: -274.788 where: short stacking energy: -107.382 Base-Backbone interact. energy: -0.553 local terms energy: -112.375372 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -29.818 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: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -389.322154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.322154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.322154 (E_RNA) where: Base-Base interactions energy: -277.719 where: short stacking energy: -107.138 Base-Backbone interact. energy: -0.267 local terms energy: -111.336105 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -337.211929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.211929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.211929 (E_RNA) where: Base-Base interactions energy: -236.850 where: short stacking energy: -104.794 Base-Backbone interact. energy: -0.624 local terms energy: -99.737403 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -25.874 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: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -339.861244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.861244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.861244 (E_RNA) where: Base-Base interactions energy: -230.845 where: short stacking energy: -104.959 Base-Backbone interact. energy: -0.868 local terms energy: -108.148768 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -324.839350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.839350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.839350 (E_RNA) where: Base-Base interactions energy: -205.960 where: short stacking energy: -101.209 Base-Backbone interact. energy: -0.149 local terms energy: -118.729719 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -31.594 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -266.244081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.244081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.244081 (E_RNA) where: Base-Base interactions energy: -161.568 where: short stacking energy: -79.660 Base-Backbone interact. energy: 0.068 local terms energy: -104.743581 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -309.538885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.538885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.538885 (E_RNA) where: Base-Base interactions energy: -204.666 where: short stacking energy: -93.102 Base-Backbone interact. energy: -0.295 local terms energy: -104.577944 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -260.582278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.582278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.582278 (E_RNA) where: Base-Base interactions energy: -164.288 where: short stacking energy: -82.104 Base-Backbone interact. energy: -0.174 local terms energy: -96.120104 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -152.933458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.933458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.933458 (E_RNA) where: Base-Base interactions energy: -87.856 where: short stacking energy: -52.278 Base-Backbone interact. energy: -0.075 local terms energy: -65.002852 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -117.103281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.103281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.103281 (E_RNA) where: Base-Base interactions energy: -53.508 where: short stacking energy: -42.470 Base-Backbone interact. energy: 0.731 local terms energy: -64.326310 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -4.719 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: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -378.356469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.356469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.356469 (E_RNA) where: Base-Base interactions energy: -267.699 where: short stacking energy: -114.120 Base-Backbone interact. energy: -0.446 local terms energy: -110.211574 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -383.038449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.038449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.038449 (E_RNA) where: Base-Base interactions energy: -264.903 where: short stacking energy: -105.505 Base-Backbone interact. energy: -0.891 local terms energy: -117.244705 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -16.543 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: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -343.574217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.574217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.574217 (E_RNA) where: Base-Base interactions energy: -224.466 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.304 local terms energy: -118.804517 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -28.010 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: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -352.903235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.903235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.903235 (E_RNA) where: Base-Base interactions energy: -239.445 where: short stacking energy: -113.579 Base-Backbone interact. energy: -0.009 local terms energy: -113.449593 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -324.396064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.396064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.396064 (E_RNA) where: Base-Base interactions energy: -214.315 where: short stacking energy: -99.690 Base-Backbone interact. energy: -0.113 local terms energy: -109.968165 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -25.724 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -311.105384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.105384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.105384 (E_RNA) where: Base-Base interactions energy: -215.352 where: short stacking energy: -91.180 Base-Backbone interact. energy: -1.293 local terms energy: -94.460575 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -263.046623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.046623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.046623 (E_RNA) where: Base-Base interactions energy: -167.551 where: short stacking energy: -84.946 Base-Backbone interact. energy: 1.219 local terms energy: -96.714983 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -24.382 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: 373 Temperature: 1.250000 Total energy: -264.790578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.790578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.790578 (E_RNA) where: Base-Base interactions energy: -167.587 where: short stacking energy: -78.448 Base-Backbone interact. energy: 1.092 local terms energy: -98.295141 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -120.425789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.425789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.425789 (E_RNA) where: Base-Base interactions energy: -39.988 where: short stacking energy: -38.050 Base-Backbone interact. energy: 1.428 local terms energy: -81.865804 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -114.755930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.755930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.755930 (E_RNA) where: Base-Base interactions energy: -36.797 where: short stacking energy: -36.797 Base-Backbone interact. energy: -0.332 local terms energy: -77.626667 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -391.877221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.877221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.877221 (E_RNA) where: Base-Base interactions energy: -276.124 where: short stacking energy: -110.510 Base-Backbone interact. energy: -0.001 local terms energy: -115.752288 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -29.148 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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -373.040446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.040446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.040446 (E_RNA) where: Base-Base interactions energy: -261.260 where: short stacking energy: -101.119 Base-Backbone interact. energy: -0.366 local terms energy: -111.414900 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -349.085353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.085353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.085353 (E_RNA) where: Base-Base interactions energy: -240.517 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.070 local terms energy: -108.497988 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -323.724819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.724819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.724819 (E_RNA) where: Base-Base interactions energy: -214.566 where: short stacking energy: -93.655 Base-Backbone interact. energy: -0.084 local terms energy: -109.075149 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -341.091204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.091204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.091204 (E_RNA) where: Base-Base interactions energy: -226.631 where: short stacking energy: -99.822 Base-Backbone interact. energy: -0.300 local terms energy: -114.160084 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -314.296504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.296504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.296504 (E_RNA) where: Base-Base interactions energy: -209.020 where: short stacking energy: -92.505 Base-Backbone interact. energy: -0.279 local terms energy: -104.997376 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -13.839 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: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -268.955591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.955591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.955591 (E_RNA) where: Base-Base interactions energy: -166.034 where: short stacking energy: -83.330 Base-Backbone interact. energy: 0.931 local terms energy: -103.852344 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -277.321563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.321563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.321563 (E_RNA) where: Base-Base interactions energy: -173.493 where: short stacking energy: -90.220 Base-Backbone interact. energy: -0.640 local terms energy: -103.188385 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -14.041 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: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -119.677515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.677515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.677515 (E_RNA) where: Base-Base interactions energy: -44.048 where: short stacking energy: -38.412 Base-Backbone interact. energy: -0.159 local terms energy: -75.470499 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -4.026 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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -112.489892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.489892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.489892 (E_RNA) where: Base-Base interactions energy: -44.767 where: short stacking energy: -33.657 Base-Backbone interact. energy: -0.366 local terms energy: -67.357191 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -390.307486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.307486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.307486 (E_RNA) where: Base-Base interactions energy: -271.173 where: short stacking energy: -111.657 Base-Backbone interact. energy: -0.597 local terms energy: -118.537646 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -26.717 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -380.035394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.035394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.035394 (E_RNA) where: Base-Base interactions energy: -269.493 where: short stacking energy: -102.836 Base-Backbone interact. energy: 0.694 local terms energy: -111.236186 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -347.896619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.896619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.896619 (E_RNA) where: Base-Base interactions energy: -237.813 where: short stacking energy: -109.019 Base-Backbone interact. energy: -0.887 local terms energy: -109.196844 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -17.644 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -333.595026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.595026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.595026 (E_RNA) where: Base-Base interactions energy: -224.223 where: short stacking energy: -94.568 Base-Backbone interact. energy: 0.828 local terms energy: -110.199848 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -312.295166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.295166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.295166 (E_RNA) where: Base-Base interactions energy: -221.041 where: short stacking energy: -91.017 Base-Backbone interact. energy: 1.397 local terms energy: -92.650973 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -314.680392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.680392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.680392 (E_RNA) where: Base-Base interactions energy: -220.382 where: short stacking energy: -93.109 Base-Backbone interact. energy: -0.292 local terms energy: -94.006939 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -10.199 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -263.619014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.619014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.619014 (E_RNA) where: Base-Base interactions energy: -165.354 where: short stacking energy: -68.830 Base-Backbone interact. energy: -0.387 local terms energy: -97.877625 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -235.880420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.880420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.880420 (E_RNA) where: Base-Base interactions energy: -159.433 where: short stacking energy: -71.828 Base-Backbone interact. energy: -0.212 local terms energy: -76.235769 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -121.433386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.433386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.433386 (E_RNA) where: Base-Base interactions energy: -47.527 where: short stacking energy: -47.469 Base-Backbone interact. energy: -0.180 local terms energy: -73.726451 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -6.943 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: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -113.282962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.282962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.282962 (E_RNA) where: Base-Base interactions energy: -41.512 where: short stacking energy: -38.717 Base-Backbone interact. energy: 0.378 local terms energy: -72.149200 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -1.352 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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -386.998437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.998437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.998437 (E_RNA) where: Base-Base interactions energy: -279.647 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.241 local terms energy: -107.110035 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -378.810661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.810661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.810661 (E_RNA) where: Base-Base interactions energy: -260.307 where: short stacking energy: -107.656 Base-Backbone interact. energy: -0.663 local terms energy: -117.840482 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -343.563728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.563728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.563728 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -106.566 Base-Backbone interact. energy: -0.157 local terms energy: -109.962807 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -336.234053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.234053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.234053 (E_RNA) where: Base-Base interactions energy: -224.811 where: short stacking energy: -102.131 Base-Backbone interact. energy: -0.059 local terms energy: -111.364287 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -29.722 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -322.982617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.982617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.982617 (E_RNA) where: Base-Base interactions energy: -219.540 where: short stacking energy: -95.069 Base-Backbone interact. energy: -0.019 local terms energy: -103.423994 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -15.206 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: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -316.654864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.654864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.654864 (E_RNA) where: Base-Base interactions energy: -209.079 where: short stacking energy: -88.499 Base-Backbone interact. energy: -1.701 local terms energy: -105.875035 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -246.734505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.734505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.734505 (E_RNA) where: Base-Base interactions energy: -159.295 where: short stacking energy: -74.973 Base-Backbone interact. energy: 0.224 local terms energy: -87.663957 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -16.998 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: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -248.344590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.344590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.344590 (E_RNA) where: Base-Base interactions energy: -159.472 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.065 local terms energy: -88.807603 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -10.072 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: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -129.014557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.014557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.014557 (E_RNA) where: Base-Base interactions energy: -52.940 where: short stacking energy: -52.856 Base-Backbone interact. energy: -0.366 local terms energy: -75.708556 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -7.588 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: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -153.474126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.474126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.474126 (E_RNA) where: Base-Base interactions energy: -73.061 where: short stacking energy: -33.084 Base-Backbone interact. energy: 0.306 local terms energy: -80.718578 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -389.410204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.410204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.410204 (E_RNA) where: Base-Base interactions energy: -274.334 where: short stacking energy: -107.249 Base-Backbone interact. energy: -0.169 local terms energy: -114.906883 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -28.572 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: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -380.464616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.464616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.464616 (E_RNA) where: Base-Base interactions energy: -261.034 where: short stacking energy: -102.779 Base-Backbone interact. energy: -0.309 local terms energy: -119.122032 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -346.259913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.259913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.259913 (E_RNA) where: Base-Base interactions energy: -229.655 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.252 local terms energy: -116.352820 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -17.249 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: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -338.565793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.565793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.565793 (E_RNA) where: Base-Base interactions energy: -236.188 where: short stacking energy: -107.351 Base-Backbone interact. energy: -0.224 local terms energy: -102.153055 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -311.422385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.422385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.422385 (E_RNA) where: Base-Base interactions energy: -201.879 where: short stacking energy: -83.160 Base-Backbone interact. energy: -0.019 local terms energy: -109.524523 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -323.375429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.375429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.375429 (E_RNA) where: Base-Base interactions energy: -227.453 where: short stacking energy: -98.745 Base-Backbone interact. energy: 0.394 local terms energy: -96.315776 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -248.135709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.135709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.135709 (E_RNA) where: Base-Base interactions energy: -151.918 where: short stacking energy: -72.575 Base-Backbone interact. energy: -0.359 local terms energy: -95.859214 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -248.875224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.875224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.875224 (E_RNA) where: Base-Base interactions energy: -157.974 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.980 local terms energy: -89.921105 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -152.886028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.886028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.886028 (E_RNA) where: Base-Base interactions energy: -88.857 where: short stacking energy: -51.980 Base-Backbone interact. energy: 1.040 local terms energy: -65.068092 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -175.859621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.859621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.859621 (E_RNA) where: Base-Base interactions energy: -105.959 where: short stacking energy: -68.378 Base-Backbone interact. energy: 0.699 local terms energy: -70.599553 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -385.997763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.997763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.997763 (E_RNA) where: Base-Base interactions energy: -277.001 where: short stacking energy: -104.881 Base-Backbone interact. energy: -0.520 local terms energy: -108.477110 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -387.303946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.303946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.303946 (E_RNA) where: Base-Base interactions energy: -267.848 where: short stacking energy: -112.726 Base-Backbone interact. energy: -0.201 local terms energy: -119.254256 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -355.074607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.074607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.074607 (E_RNA) where: Base-Base interactions energy: -233.918 where: short stacking energy: -109.126 Base-Backbone interact. energy: -0.170 local terms energy: -120.987105 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -26.996 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: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -334.914871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.914871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.914871 (E_RNA) where: Base-Base interactions energy: -223.990 where: short stacking energy: -97.507 Base-Backbone interact. energy: 0.531 local terms energy: -111.455657 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -14.328 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: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -333.992618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.992618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.992618 (E_RNA) where: Base-Base interactions energy: -218.233 where: short stacking energy: -96.301 Base-Backbone interact. energy: -0.635 local terms energy: -115.123939 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -303.008139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.008139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.008139 (E_RNA) where: Base-Base interactions energy: -208.529 where: short stacking energy: -93.574 Base-Backbone interact. energy: -0.041 local terms energy: -94.438096 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -258.502778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.502778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.502778 (E_RNA) where: Base-Base interactions energy: -163.851 where: short stacking energy: -64.706 Base-Backbone interact. energy: -0.605 local terms energy: -94.046105 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -243.910287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.910287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.910287 (E_RNA) where: Base-Base interactions energy: -154.704 where: short stacking energy: -75.554 Base-Backbone interact. energy: -0.125 local terms energy: -89.082021 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -177.074678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.074678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.074678 (E_RNA) where: Base-Base interactions energy: -94.295 where: short stacking energy: -43.341 Base-Backbone interact. energy: -0.549 local terms energy: -82.231316 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -152.268238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.268238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.268238 (E_RNA) where: Base-Base interactions energy: -73.112 where: short stacking energy: -38.471 Base-Backbone interact. energy: -0.526 local terms energy: -78.630150 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -5.891 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: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -397.398290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.398290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.398290 (E_RNA) where: Base-Base interactions energy: -278.589 where: short stacking energy: -103.769 Base-Backbone interact. energy: 0.096 local terms energy: -118.905019 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -24.741 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: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -387.931161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.931161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.931161 (E_RNA) where: Base-Base interactions energy: -262.333 where: short stacking energy: -109.324 Base-Backbone interact. energy: 0.394 local terms energy: -125.991341 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -18.805 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -341.655985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.655985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.655985 (E_RNA) where: Base-Base interactions energy: -233.510 where: short stacking energy: -98.441 Base-Backbone interact. energy: -0.263 local terms energy: -107.883130 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -24.060 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: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -336.975847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.975847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.975847 (E_RNA) where: Base-Base interactions energy: -224.266 where: short stacking energy: -103.980 Base-Backbone interact. energy: -0.109 local terms energy: -112.600836 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -323.348868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.348868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.348868 (E_RNA) where: Base-Base interactions energy: -213.852 where: short stacking energy: -88.189 Base-Backbone interact. energy: -0.454 local terms energy: -109.043439 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -314.931472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.931472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.931472 (E_RNA) where: Base-Base interactions energy: -204.250 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.053 local terms energy: -110.628882 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -19.323 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: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -246.250038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.250038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.250038 (E_RNA) where: Base-Base interactions energy: -155.675 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.560 local terms energy: -90.015102 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -233.929120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.929120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.929120 (E_RNA) where: Base-Base interactions energy: -145.903 where: short stacking energy: -65.179 Base-Backbone interact. energy: 0.259 local terms energy: -88.284513 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -203.925441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.925441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.925441 (E_RNA) where: Base-Base interactions energy: -122.528 where: short stacking energy: -55.397 Base-Backbone interact. energy: -0.125 local terms energy: -81.272629 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -10.883 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: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -113.494318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.494318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.494318 (E_RNA) where: Base-Base interactions energy: -49.970 where: short stacking energy: -39.438 Base-Backbone interact. energy: -0.590 local terms energy: -62.934425 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -377.384332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.384332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.384332 (E_RNA) where: Base-Base interactions energy: -258.461 where: short stacking energy: -98.646 Base-Backbone interact. energy: 1.080 local terms energy: -120.003904 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -18.647 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: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -374.502217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.502217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.502217 (E_RNA) where: Base-Base interactions energy: -264.109 where: short stacking energy: -111.159 Base-Backbone interact. energy: -0.592 local terms energy: -109.800790 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -355.374602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.374602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.374602 (E_RNA) where: Base-Base interactions energy: -238.402 where: short stacking energy: -105.661 Base-Backbone interact. energy: -0.036 local terms energy: -116.936122 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -340.581291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.581291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.581291 (E_RNA) where: Base-Base interactions energy: -224.828 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.049 local terms energy: -115.703765 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -329.389336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.389336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.389336 (E_RNA) where: Base-Base interactions energy: -214.018 where: short stacking energy: -97.306 Base-Backbone interact. energy: -0.329 local terms energy: -115.041748 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -322.834490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.834490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.834490 (E_RNA) where: Base-Base interactions energy: -214.830 where: short stacking energy: -93.355 Base-Backbone interact. energy: 0.972 local terms energy: -108.976350 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -253.971619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.971619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.971619 (E_RNA) where: Base-Base interactions energy: -154.905 where: short stacking energy: -72.268 Base-Backbone interact. energy: -0.314 local terms energy: -98.753183 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -250.097302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.097302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.097302 (E_RNA) where: Base-Base interactions energy: -153.265 where: short stacking energy: -71.961 Base-Backbone interact. energy: 1.048 local terms energy: -97.880531 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -20.117 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: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -185.668195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.668195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.668195 (E_RNA) where: Base-Base interactions energy: -106.133 where: short stacking energy: -48.909 Base-Backbone interact. energy: -0.247 local terms energy: -79.288961 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -120.489620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.489620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.489620 (E_RNA) where: Base-Base interactions energy: -50.584 where: short stacking energy: -46.064 Base-Backbone interact. energy: 1.874 local terms energy: -71.779125 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -393.615302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.615302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.615302 (E_RNA) where: Base-Base interactions energy: -279.986 where: short stacking energy: -112.527 Base-Backbone interact. energy: 0.227 local terms energy: -113.856068 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -28.007 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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -379.612434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.612434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.612434 (E_RNA) where: Base-Base interactions energy: -259.952 where: short stacking energy: -100.576 Base-Backbone interact. energy: -0.303 local terms energy: -119.357948 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -19.049 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: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -336.212052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.212052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.212052 (E_RNA) where: Base-Base interactions energy: -222.831 where: short stacking energy: -102.520 Base-Backbone interact. energy: -0.008 local terms energy: -113.373545 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -334.355625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.355625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.355625 (E_RNA) where: Base-Base interactions energy: -227.390 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.078 local terms energy: -106.887418 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -26.020 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: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -318.933182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.933182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.933182 (E_RNA) where: Base-Base interactions energy: -224.107 where: short stacking energy: -82.690 Base-Backbone interact. energy: -0.187 local terms energy: -94.638893 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -314.020239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.020239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.020239 (E_RNA) where: Base-Base interactions energy: -215.992 where: short stacking energy: -94.816 Base-Backbone interact. energy: -0.354 local terms energy: -97.674494 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -256.457531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.457531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.457531 (E_RNA) where: Base-Base interactions energy: -159.940 where: short stacking energy: -82.218 Base-Backbone interact. energy: -0.208 local terms energy: -96.309310 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -17.056 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: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -254.982969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.982969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.982969 (E_RNA) where: Base-Base interactions energy: -151.389 where: short stacking energy: -80.495 Base-Backbone interact. energy: -1.506 local terms energy: -102.087861 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -196.369435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.369435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.369435 (E_RNA) where: Base-Base interactions energy: -112.429 where: short stacking energy: -45.693 Base-Backbone interact. energy: -0.728 local terms energy: -83.212498 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -129.450997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.450997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.450997 (E_RNA) where: Base-Base interactions energy: -61.103 where: short stacking energy: -33.847 Base-Backbone interact. energy: -0.123 local terms energy: -68.224947 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -391.863778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.863778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.863778 (E_RNA) where: Base-Base interactions energy: -271.949 where: short stacking energy: -107.130 Base-Backbone interact. energy: -0.274 local terms energy: -119.640668 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -29.029 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -387.684459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.684459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.684459 (E_RNA) where: Base-Base interactions energy: -269.009 where: short stacking energy: -95.721 Base-Backbone interact. energy: -0.211 local terms energy: -118.464022 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -19.246 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -347.060613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.060613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.060613 (E_RNA) where: Base-Base interactions energy: -236.265 where: short stacking energy: -107.841 Base-Backbone interact. energy: 0.992 local terms energy: -111.787394 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -344.226180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.226180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.226180 (E_RNA) where: Base-Base interactions energy: -229.038 where: short stacking energy: -103.823 Base-Backbone interact. energy: -0.075 local terms energy: -115.114056 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -316.864388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.864388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.864388 (E_RNA) where: Base-Base interactions energy: -216.223 where: short stacking energy: -94.746 Base-Backbone interact. energy: -0.376 local terms energy: -100.265119 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -303.261114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.261114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.261114 (E_RNA) where: Base-Base interactions energy: -201.565 where: short stacking energy: -88.731 Base-Backbone interact. energy: -0.169 local terms energy: -101.527135 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -253.772038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.772038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.772038 (E_RNA) where: Base-Base interactions energy: -154.320 where: short stacking energy: -74.500 Base-Backbone interact. energy: -0.022 local terms energy: -99.430368 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -257.946760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.946760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.946760 (E_RNA) where: Base-Base interactions energy: -166.453 where: short stacking energy: -82.187 Base-Backbone interact. energy: -0.012 local terms energy: -91.480884 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -155.520430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.520430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.520430 (E_RNA) where: Base-Base interactions energy: -84.018 where: short stacking energy: -48.580 Base-Backbone interact. energy: -2.474 local terms energy: -69.027934 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -182.025619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.025619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.025619 (E_RNA) where: Base-Base interactions energy: -119.644 where: short stacking energy: -40.640 Base-Backbone interact. energy: -0.477 local terms energy: -61.904855 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -397.076550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.076550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.076550 (E_RNA) where: Base-Base interactions energy: -281.309 where: short stacking energy: -108.973 Base-Backbone interact. energy: -0.307 local terms energy: -115.460749 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -16.137 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: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -388.886608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.886608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.886608 (E_RNA) where: Base-Base interactions energy: -279.999 where: short stacking energy: -111.807 Base-Backbone interact. energy: -0.203 local terms energy: -108.684266 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -339.423272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.423272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.423272 (E_RNA) where: Base-Base interactions energy: -225.525 where: short stacking energy: -100.111 Base-Backbone interact. energy: -0.252 local terms energy: -113.646740 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -334.647636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.647636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.647636 (E_RNA) where: Base-Base interactions energy: -225.565 where: short stacking energy: -103.696 Base-Backbone interact. energy: 0.061 local terms energy: -109.143242 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -331.544087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.544087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.544087 (E_RNA) where: Base-Base interactions energy: -236.201 where: short stacking energy: -101.909 Base-Backbone interact. energy: 0.814 local terms energy: -96.157463 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -270.771484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.771484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.771484 (E_RNA) where: Base-Base interactions energy: -170.289 where: short stacking energy: -78.990 Base-Backbone interact. energy: 0.833 local terms energy: -101.315332 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -276.613034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.613034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.613034 (E_RNA) where: Base-Base interactions energy: -178.626 where: short stacking energy: -74.819 Base-Backbone interact. energy: -0.255 local terms energy: -97.732403 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -14.032 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: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -259.974155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.974155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.974155 (E_RNA) where: Base-Base interactions energy: -169.334 where: short stacking energy: -84.370 Base-Backbone interact. energy: -0.103 local terms energy: -90.536914 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -5.517 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -166.902517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.902517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.902517 (E_RNA) where: Base-Base interactions energy: -93.885 where: short stacking energy: -54.119 Base-Backbone interact. energy: -0.136 local terms energy: -72.882257 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -9.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -168.438906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.438906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.438906 (E_RNA) where: Base-Base interactions energy: -112.832 where: short stacking energy: -50.945 Base-Backbone interact. energy: 0.496 local terms energy: -56.102736 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -383.679236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.679236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.679236 (E_RNA) where: Base-Base interactions energy: -264.031 where: short stacking energy: -106.797 Base-Backbone interact. energy: -0.535 local terms energy: -119.112514 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -388.155578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.155578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.155578 (E_RNA) where: Base-Base interactions energy: -266.267 where: short stacking energy: -106.064 Base-Backbone interact. energy: -0.099 local terms energy: -121.789030 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -29.726 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: 384 Temperature: 1.000000 Total energy: -350.165615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.165615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.165615 (E_RNA) where: Base-Base interactions energy: -236.802 where: short stacking energy: -115.786 Base-Backbone interact. energy: -0.061 local terms energy: -113.303295 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -324.731212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.731212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.731212 (E_RNA) where: Base-Base interactions energy: -215.772 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.872 local terms energy: -108.086809 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -22.986 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -277.754743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.754743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.754743 (E_RNA) where: Base-Base interactions energy: -175.089 where: short stacking energy: -89.315 Base-Backbone interact. energy: 1.060 local terms energy: -103.725761 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -24.126 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -312.878466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.878466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.878466 (E_RNA) where: Base-Base interactions energy: -210.798 where: short stacking energy: -91.195 Base-Backbone interact. energy: -0.149 local terms energy: -101.930752 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -17.463 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: 384 Temperature: 1.200000 Total energy: -292.039002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.039002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.039002 (E_RNA) where: Base-Base interactions energy: -192.174 where: short stacking energy: -88.220 Base-Backbone interact. energy: -0.073 local terms energy: -99.791700 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -250.949729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.949729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.949729 (E_RNA) where: Base-Base interactions energy: -153.540 where: short stacking energy: -67.090 Base-Backbone interact. energy: -0.123 local terms energy: -97.287103 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -131.576343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.576343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.576343 (E_RNA) where: Base-Base interactions energy: -61.449 where: short stacking energy: -41.650 Base-Backbone interact. energy: -0.559 local terms energy: -69.568119 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -153.182145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.182145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.182145 (E_RNA) where: Base-Base interactions energy: -84.981 where: short stacking energy: -41.833 Base-Backbone interact. energy: -0.952 local terms energy: -67.248755 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -374.977801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.977801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.977801 (E_RNA) where: Base-Base interactions energy: -262.835 where: short stacking energy: -103.628 Base-Backbone interact. energy: -0.064 local terms energy: -112.078493 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -356.373008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.373008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.373008 (E_RNA) where: Base-Base interactions energy: -237.131 where: short stacking energy: -112.585 Base-Backbone interact. energy: -0.143 local terms energy: -119.099341 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -29.413 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -368.490541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.490541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.490541 (E_RNA) where: Base-Base interactions energy: -261.282 where: short stacking energy: -99.983 Base-Backbone interact. energy: -0.835 local terms energy: -106.373265 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -29.530 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: 385 Temperature: 1.050000 Total energy: -341.548577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.548577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.548577 (E_RNA) where: Base-Base interactions energy: -229.575 where: short stacking energy: -103.739 Base-Backbone interact. energy: 0.016 local terms energy: -111.989999 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -31.653 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -269.049641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.049641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.049641 (E_RNA) where: Base-Base interactions energy: -162.659 where: short stacking energy: -82.585 Base-Backbone interact. energy: -0.256 local terms energy: -106.134834 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -299.868151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.868151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.868151 (E_RNA) where: Base-Base interactions energy: -209.770 where: short stacking energy: -88.349 Base-Backbone interact. energy: -0.499 local terms energy: -89.598547 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -7.225 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: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -295.069211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.069211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.069211 (E_RNA) where: Base-Base interactions energy: -197.852 where: short stacking energy: -79.988 Base-Backbone interact. energy: -0.151 local terms energy: -97.066883 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -260.053083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.053083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.053083 (E_RNA) where: Base-Base interactions energy: -169.342 where: short stacking energy: -79.810 Base-Backbone interact. energy: -0.143 local terms energy: -90.568187 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -16.631 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: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -129.911555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.911555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.911555 (E_RNA) where: Base-Base interactions energy: -60.565 where: short stacking energy: -36.364 Base-Backbone interact. energy: 0.949 local terms energy: -70.294864 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -172.312000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.312000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.312000 (E_RNA) where: Base-Base interactions energy: -92.752 where: short stacking energy: -51.773 Base-Backbone interact. energy: -0.045 local terms energy: -79.514841 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -378.619503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.619503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.619503 (E_RNA) where: Base-Base interactions energy: -256.652 where: short stacking energy: -104.295 Base-Backbone interact. energy: -0.177 local terms energy: -121.789957 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -359.949801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.949801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.949801 (E_RNA) where: Base-Base interactions energy: -243.319 where: short stacking energy: -103.228 Base-Backbone interact. energy: -1.514 local terms energy: -115.116806 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -29.590 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -372.171857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.171857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.171857 (E_RNA) where: Base-Base interactions energy: -259.476 where: short stacking energy: -108.600 Base-Backbone interact. energy: -0.114 local terms energy: -112.582070 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -328.383186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.383186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.383186 (E_RNA) where: Base-Base interactions energy: -227.219 where: short stacking energy: -101.702 Base-Backbone interact. energy: -0.165 local terms energy: -100.998454 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -15.608 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: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -320.166312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.166312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.166312 (E_RNA) where: Base-Base interactions energy: -215.437 where: short stacking energy: -97.470 Base-Backbone interact. energy: -0.022 local terms energy: -104.707599 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -275.871340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.871340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.871340 (E_RNA) where: Base-Base interactions energy: -185.373 where: short stacking energy: -94.936 Base-Backbone interact. energy: 0.145 local terms energy: -90.643787 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -7.547 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: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -326.585000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.585000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.585000 (E_RNA) where: Base-Base interactions energy: -218.490 where: short stacking energy: -93.590 Base-Backbone interact. energy: -0.107 local terms energy: -107.988249 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -17.477 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: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -265.250006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.250006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.250006 (E_RNA) where: Base-Base interactions energy: -171.477 where: short stacking energy: -86.751 Base-Backbone interact. energy: -0.217 local terms energy: -93.556476 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -183.447500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.447500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.447500 (E_RNA) where: Base-Base interactions energy: -102.771 where: short stacking energy: -59.220 Base-Backbone interact. energy: 0.534 local terms energy: -81.210203 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -119.579061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.579061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.579061 (E_RNA) where: Base-Base interactions energy: -47.185 where: short stacking energy: -30.156 Base-Backbone interact. energy: 2.836 local terms energy: -75.230311 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -1.997 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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -373.958558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.958558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.958558 (E_RNA) where: Base-Base interactions energy: -263.251 where: short stacking energy: -107.588 Base-Backbone interact. energy: -0.126 local terms energy: -110.581492 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -369.619263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.619263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.619263 (E_RNA) where: Base-Base interactions energy: -254.556 where: short stacking energy: -100.979 Base-Backbone interact. energy: -0.021 local terms energy: -115.042204 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -29.922 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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -348.482569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.482569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.482569 (E_RNA) where: Base-Base interactions energy: -226.397 where: short stacking energy: -108.465 Base-Backbone interact. energy: -0.144 local terms energy: -121.941242 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -327.847014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.847014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.847014 (E_RNA) where: Base-Base interactions energy: -219.546 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.149 local terms energy: -108.152009 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -19.327 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: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -330.523897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.523897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.523897 (E_RNA) where: Base-Base interactions energy: -219.239 where: short stacking energy: -93.671 Base-Backbone interact. energy: -0.083 local terms energy: -111.201084 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -324.825341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.825341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.825341 (E_RNA) where: Base-Base interactions energy: -215.072 where: short stacking energy: -92.303 Base-Backbone interact. energy: -0.032 local terms energy: -109.720926 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -275.071210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.071210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.071210 (E_RNA) where: Base-Base interactions energy: -169.648 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.205 local terms energy: -105.217583 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -269.991395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.991395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.991395 (E_RNA) where: Base-Base interactions energy: -172.675 where: short stacking energy: -76.861 Base-Backbone interact. energy: -0.811 local terms energy: -96.505654 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -181.048128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.048128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.048128 (E_RNA) where: Base-Base interactions energy: -105.417 where: short stacking energy: -54.184 Base-Backbone interact. energy: -0.365 local terms energy: -75.265828 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -120.752602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.752602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.752602 (E_RNA) where: Base-Base interactions energy: -54.131 where: short stacking energy: -44.294 Base-Backbone interact. energy: 0.837 local terms energy: -67.459175 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -8.623 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -9.187 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: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -391.767253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.767253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.767253 (E_RNA) where: Base-Base interactions energy: -274.026 where: short stacking energy: -106.667 Base-Backbone interact. energy: -0.021 local terms energy: -117.719504 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -12.856 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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -382.252782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.252782 (E_RNA) where: Base-Base interactions energy: -264.582 where: short stacking energy: -104.123 Base-Backbone interact. energy: -0.105 local terms energy: -117.566393 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -348.088011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.088011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.088011 (E_RNA) where: Base-Base interactions energy: -233.371 where: short stacking energy: -104.266 Base-Backbone interact. energy: -0.687 local terms energy: -114.030069 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -30.729 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: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -335.888589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.888589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.888589 (E_RNA) where: Base-Base interactions energy: -231.801 where: short stacking energy: -102.221 Base-Backbone interact. energy: -0.429 local terms energy: -103.659176 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -321.076889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.076889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.076889 (E_RNA) where: Base-Base interactions energy: -229.059 where: short stacking energy: -97.560 Base-Backbone interact. energy: -0.075 local terms energy: -91.942952 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -6.994 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -22.576 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: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -312.464782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.464782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.464782 (E_RNA) where: Base-Base interactions energy: -222.985 where: short stacking energy: -92.290 Base-Backbone interact. energy: -0.287 local terms energy: -89.192525 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -284.058810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.058810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.058810 (E_RNA) where: Base-Base interactions energy: -187.672 where: short stacking energy: -93.212 Base-Backbone interact. energy: -1.590 local terms energy: -94.796076 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -23.053 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: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -275.688135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.688135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.688135 (E_RNA) where: Base-Base interactions energy: -179.877 where: short stacking energy: -97.618 Base-Backbone interact. energy: 0.082 local terms energy: -95.892627 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -124.689938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.689938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.689938 (E_RNA) where: Base-Base interactions energy: -55.637 where: short stacking energy: -51.901 Base-Backbone interact. energy: -0.228 local terms energy: -68.825296 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -5.461 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -153.042185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.042185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.042185 (E_RNA) where: Base-Base interactions energy: -80.301 where: short stacking energy: -41.463 Base-Backbone interact. energy: 0.867 local terms energy: -73.608842 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -389.322026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.322026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.322026 (E_RNA) where: Base-Base interactions energy: -275.660 where: short stacking energy: -105.219 Base-Backbone interact. energy: -0.448 local terms energy: -113.213228 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -13.344 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: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -378.167328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.167328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.167328 (E_RNA) where: Base-Base interactions energy: -268.346 where: short stacking energy: -106.088 Base-Backbone interact. energy: -0.107 local terms energy: -109.714971 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -348.889109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.889109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.889109 (E_RNA) where: Base-Base interactions energy: -232.782 where: short stacking energy: -109.756 Base-Backbone interact. energy: -0.162 local terms energy: -115.944754 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -30.646 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: 389 Temperature: 1.050000 Total energy: -344.713594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.713594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.713594 (E_RNA) where: Base-Base interactions energy: -226.800 where: short stacking energy: -100.183 Base-Backbone interact. energy: 0.291 local terms energy: -118.204499 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.147 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: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -319.509164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.509164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.509164 (E_RNA) where: Base-Base interactions energy: -218.931 where: short stacking energy: -90.877 Base-Backbone interact. energy: -0.316 local terms energy: -100.262373 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -304.332301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.332301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.332301 (E_RNA) where: Base-Base interactions energy: -207.002 where: short stacking energy: -85.988 Base-Backbone interact. energy: 2.103 local terms energy: -99.432972 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -264.805910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.805910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.805910 (E_RNA) where: Base-Base interactions energy: -170.289 where: short stacking energy: -89.199 Base-Backbone interact. energy: 0.682 local terms energy: -95.198160 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -15.201 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: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -133.877833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.877833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.877833 (E_RNA) where: Base-Base interactions energy: -56.863 where: short stacking energy: -46.232 Base-Backbone interact. energy: -0.278 local terms energy: -76.736408 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -6.133 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -260.916212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.916212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.916212 (E_RNA) where: Base-Base interactions energy: -176.488 where: short stacking energy: -75.690 Base-Backbone interact. energy: -0.059 local terms energy: -84.368843 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -164.307630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.307630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.307630 (E_RNA) where: Base-Base interactions energy: -80.834 where: short stacking energy: -51.260 Base-Backbone interact. energy: -0.239 local terms energy: -83.234538 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -8.431 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: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -393.213362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.213362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.213362 (E_RNA) where: Base-Base interactions energy: -279.596 where: short stacking energy: -109.109 Base-Backbone interact. energy: -0.239 local terms energy: -113.377427 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -379.984416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.984416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.984416 (E_RNA) where: Base-Base interactions energy: -264.687 where: short stacking energy: -100.751 Base-Backbone interact. energy: -0.564 local terms energy: -114.733708 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -356.410745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.410745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.410745 (E_RNA) where: Base-Base interactions energy: -243.852 where: short stacking energy: -111.610 Base-Backbone interact. energy: -0.677 local terms energy: -111.881715 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -29.382 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: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -337.506391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.506391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.506391 (E_RNA) where: Base-Base interactions energy: -225.698 where: short stacking energy: -100.531 Base-Backbone interact. energy: -1.134 local terms energy: -110.674802 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -317.922483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.922483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.922483 (E_RNA) where: Base-Base interactions energy: -216.827 where: short stacking energy: -88.393 Base-Backbone interact. energy: -1.323 local terms energy: -99.772512 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -307.944052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.944052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.944052 (E_RNA) where: Base-Base interactions energy: -208.805 where: short stacking energy: -92.761 Base-Backbone interact. energy: -0.320 local terms energy: -98.819652 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -262.992579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.992579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.992579 (E_RNA) where: Base-Base interactions energy: -157.827 where: short stacking energy: -76.081 Base-Backbone interact. energy: -0.291 local terms energy: -104.874618 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -137.803418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.803418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.803418 (E_RNA) where: Base-Base interactions energy: -67.078 where: short stacking energy: -40.925 Base-Backbone interact. energy: 0.569 local terms energy: -71.294045 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -5.023 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: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -238.419438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.419438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.419438 (E_RNA) where: Base-Base interactions energy: -151.726 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.158 local terms energy: -86.535062 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -154.350943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.350943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.350943 (E_RNA) where: Base-Base interactions energy: -80.852 where: short stacking energy: -45.768 Base-Backbone interact. energy: 1.086 local terms energy: -74.584627 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -392.378959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.378959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.378959 (E_RNA) where: Base-Base interactions energy: -270.519 where: short stacking energy: -104.123 Base-Backbone interact. energy: -0.752 local terms energy: -121.107966 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -378.086575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.086575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.086575 (E_RNA) where: Base-Base interactions energy: -256.968 where: short stacking energy: -93.563 Base-Backbone interact. energy: -0.147 local terms energy: -120.971247 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -346.388252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.388252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.388252 (E_RNA) where: Base-Base interactions energy: -236.874 where: short stacking energy: -101.795 Base-Backbone interact. energy: -0.098 local terms energy: -109.415459 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -338.120478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.120478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.120478 (E_RNA) where: Base-Base interactions energy: -224.952 where: short stacking energy: -107.821 Base-Backbone interact. energy: -0.102 local terms energy: -113.066819 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -323.477415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.477415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.477415 (E_RNA) where: Base-Base interactions energy: -210.879 where: short stacking energy: -90.259 Base-Backbone interact. energy: -1.832 local terms energy: -110.766815 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -22.119 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: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -326.971232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.971232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.971232 (E_RNA) where: Base-Base interactions energy: -217.736 where: short stacking energy: -98.364 Base-Backbone interact. energy: -1.069 local terms energy: -108.165302 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -14.727 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: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -259.404238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.404238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.404238 (E_RNA) where: Base-Base interactions energy: -161.392 where: short stacking energy: -73.165 Base-Backbone interact. energy: -0.153 local terms energy: -97.859010 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -253.564607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.564607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.564607 (E_RNA) where: Base-Base interactions energy: -156.555 where: short stacking energy: -78.032 Base-Backbone interact. energy: 0.002 local terms energy: -97.011680 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -144.368015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.368015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.368015 (E_RNA) where: Base-Base interactions energy: -66.760 where: short stacking energy: -42.977 Base-Backbone interact. energy: -0.700 local terms energy: -76.908307 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -6.540 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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -169.125768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.125768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.125768 (E_RNA) where: Base-Base interactions energy: -106.046 where: short stacking energy: -41.700 Base-Backbone interact. energy: 0.931 local terms energy: -64.010339 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -8.821 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: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -390.608805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.608805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.608805 (E_RNA) where: Base-Base interactions energy: -276.655 where: short stacking energy: -104.646 Base-Backbone interact. energy: -0.284 local terms energy: -113.670147 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -16.400 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -381.373105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.373105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.373105 (E_RNA) where: Base-Base interactions energy: -272.202 where: short stacking energy: -106.729 Base-Backbone interact. energy: -1.187 local terms energy: -107.984128 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -346.930201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.930201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.930201 (E_RNA) where: Base-Base interactions energy: -229.612 where: short stacking energy: -98.878 Base-Backbone interact. energy: -0.183 local terms energy: -117.135546 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -28.337 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -331.109587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.109587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.109587 (E_RNA) where: Base-Base interactions energy: -221.474 where: short stacking energy: -101.288 Base-Backbone interact. energy: -0.291 local terms energy: -109.344059 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -324.636842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.636842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.636842 (E_RNA) where: Base-Base interactions energy: -222.742 where: short stacking energy: -98.461 Base-Backbone interact. energy: -0.118 local terms energy: -101.776210 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -329.918587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.918587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.918587 (E_RNA) where: Base-Base interactions energy: -222.251 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.016 local terms energy: -107.651139 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -13.355 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: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -263.536378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.536378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.536378 (E_RNA) where: Base-Base interactions energy: -166.580 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.077 local terms energy: -96.879792 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -242.836958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.836958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.836958 (E_RNA) where: Base-Base interactions energy: -165.722 where: short stacking energy: -76.264 Base-Backbone interact. energy: -0.187 local terms energy: -76.928760 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -10.020 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -122.858355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.858355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.858355 (E_RNA) where: Base-Base interactions energy: -41.237 where: short stacking energy: -40.844 Base-Backbone interact. energy: -0.078 local terms energy: -81.544054 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -128.409969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.409969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.409969 (E_RNA) where: Base-Base interactions energy: -58.863 where: short stacking energy: -42.973 Base-Backbone interact. energy: 1.158 local terms energy: -70.704352 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -3.227 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: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -390.432963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.432963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.432963 (E_RNA) where: Base-Base interactions energy: -276.238 where: short stacking energy: -115.009 Base-Backbone interact. energy: -0.105 local terms energy: -114.090026 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -388.880471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.880471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.880471 (E_RNA) where: Base-Base interactions energy: -274.981 where: short stacking energy: -112.741 Base-Backbone interact. energy: -0.231 local terms energy: -113.668309 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -347.049369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.049369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.049369 (E_RNA) where: Base-Base interactions energy: -233.734 where: short stacking energy: -107.599 Base-Backbone interact. energy: -0.109 local terms energy: -113.206226 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -31.329 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -350.996880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.996880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.996880 (E_RNA) where: Base-Base interactions energy: -240.554 where: short stacking energy: -105.428 Base-Backbone interact. energy: -0.251 local terms energy: -110.192118 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -320.836976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.836976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.836976 (E_RNA) where: Base-Base interactions energy: -221.688 where: short stacking energy: -99.103 Base-Backbone interact. energy: -0.145 local terms energy: -99.004650 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -319.405874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.405874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.405874 (E_RNA) where: Base-Base interactions energy: -215.604 where: short stacking energy: -88.243 Base-Backbone interact. energy: 0.288 local terms energy: -104.089336 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -253.621532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.621532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.621532 (E_RNA) where: Base-Base interactions energy: -157.227 where: short stacking energy: -79.086 Base-Backbone interact. energy: -1.314 local terms energy: -95.080061 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -267.805082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.805082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.805082 (E_RNA) where: Base-Base interactions energy: -179.817 where: short stacking energy: -81.647 Base-Backbone interact. energy: -0.504 local terms energy: -87.483837 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -113.284932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.284932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.284932 (E_RNA) where: Base-Base interactions energy: -39.987 where: short stacking energy: -34.449 Base-Backbone interact. energy: -1.507 local terms energy: -71.790548 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -124.245257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.245257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.245257 (E_RNA) where: Base-Base interactions energy: -47.083 where: short stacking energy: -33.305 Base-Backbone interact. energy: 0.184 local terms energy: -77.347025 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -385.613601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.613601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.613601 (E_RNA) where: Base-Base interactions energy: -268.248 where: short stacking energy: -108.468 Base-Backbone interact. energy: -0.486 local terms energy: -116.879741 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -369.783312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.783312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.783312 (E_RNA) where: Base-Base interactions energy: -260.317 where: short stacking energy: -99.909 Base-Backbone interact. energy: -0.095 local terms energy: -109.371641 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -24.302 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: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -351.739053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.739053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.739053 (E_RNA) where: Base-Base interactions energy: -235.662 where: short stacking energy: -102.133 Base-Backbone interact. energy: -0.408 local terms energy: -115.669879 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -336.690185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.690185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.690185 (E_RNA) where: Base-Base interactions energy: -230.742 where: short stacking energy: -100.166 Base-Backbone interact. energy: -0.466 local terms energy: -105.482005 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -333.480239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.480239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.480239 (E_RNA) where: Base-Base interactions energy: -222.391 where: short stacking energy: -100.172 Base-Backbone interact. energy: -0.176 local terms energy: -110.913656 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -295.776743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.776743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.776743 (E_RNA) where: Base-Base interactions energy: -190.605 where: short stacking energy: -84.507 Base-Backbone interact. energy: -0.207 local terms energy: -104.964947 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -22.568 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: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -258.851817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.851817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.851817 (E_RNA) where: Base-Base interactions energy: -162.827 where: short stacking energy: -74.263 Base-Backbone interact. energy: 2.735 local terms energy: -98.759439 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -19.046 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -243.908576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.908576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.908576 (E_RNA) where: Base-Base interactions energy: -141.802 where: short stacking energy: -80.451 Base-Backbone interact. energy: -0.410 local terms energy: -101.696210 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -24.841 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: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -115.083866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.083866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.083866 (E_RNA) where: Base-Base interactions energy: -53.987 where: short stacking energy: -53.903 Base-Backbone interact. energy: -0.273 local terms energy: -60.823209 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -121.485698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.485698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.485698 (E_RNA) where: Base-Base interactions energy: -55.121 where: short stacking energy: -18.260 Base-Backbone interact. energy: 0.106 local terms energy: -66.470972 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: 9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -391.395375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.395375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.395375 (E_RNA) where: Base-Base interactions energy: -268.322 where: short stacking energy: -111.470 Base-Backbone interact. energy: -0.754 local terms energy: -122.319477 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -372.481578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.481578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.481578 (E_RNA) where: Base-Base interactions energy: -259.669 where: short stacking energy: -107.987 Base-Backbone interact. energy: -0.170 local terms energy: -112.642275 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -29.639 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: 395 Temperature: 1.000000 Total energy: -343.466128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.466128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.466128 (E_RNA) where: Base-Base interactions energy: -232.726 where: short stacking energy: -103.835 Base-Backbone interact. energy: -0.567 local terms energy: -110.173111 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -347.359391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.359391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.359391 (E_RNA) where: Base-Base interactions energy: -230.392 where: short stacking energy: -113.679 Base-Backbone interact. energy: -0.077 local terms energy: -116.890127 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -338.779194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.779194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.779194 (E_RNA) where: Base-Base interactions energy: -230.136 where: short stacking energy: -105.393 Base-Backbone interact. energy: -0.140 local terms energy: -108.503095 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -27.468 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -318.260820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.260820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.260820 (E_RNA) where: Base-Base interactions energy: -225.232 where: short stacking energy: -92.978 Base-Backbone interact. energy: -0.725 local terms energy: -92.302936 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -21.829 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: 395 Temperature: 1.200000 Total energy: -251.907780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.907780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.907780 (E_RNA) where: Base-Base interactions energy: -157.308 where: short stacking energy: -78.983 Base-Backbone interact. energy: -0.143 local terms energy: -94.456341 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -252.699524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.699524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.699524 (E_RNA) where: Base-Base interactions energy: -159.019 where: short stacking energy: -73.428 Base-Backbone interact. energy: -0.915 local terms energy: -92.765953 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -11.569 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: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -117.001028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.001028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.001028 (E_RNA) where: Base-Base interactions energy: -48.457 where: short stacking energy: -35.728 Base-Backbone interact. energy: 0.380 local terms energy: -68.923797 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -0.816 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: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -138.236258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.236258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.236258 (E_RNA) where: Base-Base interactions energy: -72.861 where: short stacking energy: -25.234 Base-Backbone interact. energy: -0.895 local terms energy: -64.479756 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: 2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -386.597603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.597603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.597603 (E_RNA) where: Base-Base interactions energy: -271.401 where: short stacking energy: -108.144 Base-Backbone interact. energy: -0.184 local terms energy: -115.012495 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -399.178204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.178204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.178204 (E_RNA) where: Base-Base interactions energy: -280.018 where: short stacking energy: -112.865 Base-Backbone interact. energy: -0.211 local terms energy: -118.948405 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -350.943125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.943125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.943125 (E_RNA) where: Base-Base interactions energy: -237.743 where: short stacking energy: -112.559 Base-Backbone interact. energy: -0.096 local terms energy: -113.104160 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -35.776 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: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -334.672385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.672385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.672385 (E_RNA) where: Base-Base interactions energy: -221.973 where: short stacking energy: -104.836 Base-Backbone interact. energy: -0.053 local terms energy: -112.646429 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -320.657151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.657151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.657151 (E_RNA) where: Base-Base interactions energy: -223.022 where: short stacking energy: -88.499 Base-Backbone interact. energy: 0.196 local terms energy: -97.830700 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -305.658743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.658743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.658743 (E_RNA) where: Base-Base interactions energy: -202.771 where: short stacking energy: -96.280 Base-Backbone interact. energy: 1.094 local terms energy: -103.981214 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -28.568 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: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -259.451240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.451240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.451240 (E_RNA) where: Base-Base interactions energy: -169.584 where: short stacking energy: -81.044 Base-Backbone interact. energy: -0.543 local terms energy: -89.324024 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -263.682997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.682997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.682997 (E_RNA) where: Base-Base interactions energy: -168.396 where: short stacking energy: -89.762 Base-Backbone interact. energy: -0.886 local terms energy: -94.401208 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -11.307 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -127.453772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.453772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.453772 (E_RNA) where: Base-Base interactions energy: -44.137 where: short stacking energy: -38.690 Base-Backbone interact. energy: -0.067 local terms energy: -83.250115 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -10.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -121.839329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.839329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.839329 (E_RNA) where: Base-Base interactions energy: -47.564 where: short stacking energy: -42.745 Base-Backbone interact. energy: -0.142 local terms energy: -74.133208 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -378.803482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.803482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.803482 (E_RNA) where: Base-Base interactions energy: -254.446 where: short stacking energy: -97.262 Base-Backbone interact. energy: -0.164 local terms energy: -124.194247 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -385.733059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.733059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.733059 (E_RNA) where: Base-Base interactions energy: -268.859 where: short stacking energy: -100.410 Base-Backbone interact. energy: 0.331 local terms energy: -117.204220 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -346.515619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.515619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.515619 (E_RNA) where: Base-Base interactions energy: -237.636 where: short stacking energy: -106.541 Base-Backbone interact. energy: -0.383 local terms energy: -108.497011 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -17.151 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -335.697462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.697462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.697462 (E_RNA) where: Base-Base interactions energy: -226.519 where: short stacking energy: -100.840 Base-Backbone interact. energy: -1.177 local terms energy: -108.002236 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -334.384004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.384004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.384004 (E_RNA) where: Base-Base interactions energy: -224.567 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.130 local terms energy: -109.686827 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -32.509 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: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -327.904329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.904329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.904329 (E_RNA) where: Base-Base interactions energy: -217.780 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.064 local terms energy: -110.060833 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -263.091482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.091482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.091482 (E_RNA) where: Base-Base interactions energy: -160.545 where: short stacking energy: -69.109 Base-Backbone interact. energy: -0.205 local terms energy: -102.341603 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -270.597878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.597878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.597878 (E_RNA) where: Base-Base interactions energy: -183.457 where: short stacking energy: -79.172 Base-Backbone interact. energy: 1.746 local terms energy: -88.886535 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -120.142693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.142693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.142693 (E_RNA) where: Base-Base interactions energy: -46.472 where: short stacking energy: -37.310 Base-Backbone interact. energy: -0.362 local terms energy: -73.308063 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -120.866644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.866644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.866644 (E_RNA) where: Base-Base interactions energy: -47.727 where: short stacking energy: -38.700 Base-Backbone interact. energy: -0.089 local terms energy: -73.050943 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -391.603877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.603877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.603877 (E_RNA) where: Base-Base interactions energy: -269.597 where: short stacking energy: -109.327 Base-Backbone interact. energy: -0.456 local terms energy: -121.550890 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -27.914 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -368.899630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.899630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.899630 (E_RNA) where: Base-Base interactions energy: -250.575 where: short stacking energy: -99.653 Base-Backbone interact. energy: -0.202 local terms energy: -118.123029 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.514 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: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -356.188086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.188086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.188086 (E_RNA) where: Base-Base interactions energy: -233.682 where: short stacking energy: -113.744 Base-Backbone interact. energy: 0.197 local terms energy: -122.703249 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.875 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: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -353.978282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.978282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.978282 (E_RNA) where: Base-Base interactions energy: -237.542 where: short stacking energy: -103.736 Base-Backbone interact. energy: -0.989 local terms energy: -115.447206 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -328.965671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.965671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.965671 (E_RNA) where: Base-Base interactions energy: -228.962 where: short stacking energy: -87.838 Base-Backbone interact. energy: -1.042 local terms energy: -98.961093 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -323.323892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.323892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.323892 (E_RNA) where: Base-Base interactions energy: -213.461 where: short stacking energy: -105.063 Base-Backbone interact. energy: -0.582 local terms energy: -109.280662 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -294.812033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.812033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.812033 (E_RNA) where: Base-Base interactions energy: -202.187 where: short stacking energy: -92.555 Base-Backbone interact. energy: -0.033 local terms energy: -92.591992 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -15.620 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -252.169646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.169646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.169646 (E_RNA) where: Base-Base interactions energy: -169.702 where: short stacking energy: -75.518 Base-Backbone interact. energy: -0.282 local terms energy: -82.185514 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -13.324 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -126.697475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.697475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.697475 (E_RNA) where: Base-Base interactions energy: -59.468 where: short stacking energy: -40.392 Base-Backbone interact. energy: -0.234 local terms energy: -66.994920 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: -6.327 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: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -135.875191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.875191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.875191 (E_RNA) where: Base-Base interactions energy: -72.404 where: short stacking energy: -36.481 Base-Backbone interact. energy: -0.379 local terms energy: -63.091643 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: 5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -394.728856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.728856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.728856 (E_RNA) where: Base-Base interactions energy: -278.577 where: short stacking energy: -107.331 Base-Backbone interact. energy: 0.001 local terms energy: -116.152795 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -382.126764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.126764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.126764 (E_RNA) where: Base-Base interactions energy: -266.615 where: short stacking energy: -105.085 Base-Backbone interact. energy: 0.367 local terms energy: -115.879113 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -17.160 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: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -346.054867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.054867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.054867 (E_RNA) where: Base-Base interactions energy: -236.891 where: short stacking energy: -108.661 Base-Backbone interact. energy: 0.333 local terms energy: -109.496884 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -330.752481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.752481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.752481 (E_RNA) where: Base-Base interactions energy: -229.097 where: short stacking energy: -98.264 Base-Backbone interact. energy: -0.088 local terms energy: -101.568119 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -12.212 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: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -351.622853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.622853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.622853 (E_RNA) where: Base-Base interactions energy: -234.604 where: short stacking energy: -110.091 Base-Backbone interact. energy: -0.231 local terms energy: -116.787509 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -11.735 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -272.494502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.494502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.494502 (E_RNA) where: Base-Base interactions energy: -172.431 where: short stacking energy: -94.474 Base-Backbone interact. energy: -0.021 local terms energy: -100.042226 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -314.057192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.057192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.057192 (E_RNA) where: Base-Base interactions energy: -214.662 where: short stacking energy: -97.094 Base-Backbone interact. energy: -0.058 local terms energy: -99.337612 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -10.483 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: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -315.836749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.836749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.836749 (E_RNA) where: Base-Base interactions energy: -221.327 where: short stacking energy: -82.890 Base-Backbone interact. energy: -0.220 local terms energy: -94.289284 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -19.393 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -118.800972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.800972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.800972 (E_RNA) where: Base-Base interactions energy: -53.634 where: short stacking energy: -36.766 Base-Backbone interact. energy: -0.582 local terms energy: -64.584666 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: 2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -119.617611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.617611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.617611 (E_RNA) where: Base-Base interactions energy: -59.521 where: short stacking energy: -25.395 Base-Backbone interact. energy: 2.552 local terms energy: -62.648687 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: 1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -377.051425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.051425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.051425 (E_RNA) where: Base-Base interactions energy: -255.242 where: short stacking energy: -104.401 Base-Backbone interact. energy: -0.175 local terms energy: -121.635245 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -28.446 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -375.800537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.800537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.800537 (E_RNA) where: Base-Base interactions energy: -264.316 where: short stacking energy: -100.181 Base-Backbone interact. energy: -0.358 local terms energy: -111.125880 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -24.830 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: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -344.847458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.847458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.847458 (E_RNA) where: Base-Base interactions energy: -240.467 where: short stacking energy: -98.882 Base-Backbone interact. energy: -0.055 local terms energy: -104.325057 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -341.428701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.428701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.428701 (E_RNA) where: Base-Base interactions energy: -227.829 where: short stacking energy: -97.468 Base-Backbone interact. energy: -0.150 local terms energy: -113.449694 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -355.612701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.612701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.612701 (E_RNA) where: Base-Base interactions energy: -240.688 where: short stacking energy: -113.915 Base-Backbone interact. energy: -0.141 local terms energy: -114.783491 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -282.413867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.413867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.413867 (E_RNA) where: Base-Base interactions energy: -184.292 where: short stacking energy: -82.915 Base-Backbone interact. energy: -0.348 local terms energy: -97.773484 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -18.447 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -321.568651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.568651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.568651 (E_RNA) where: Base-Base interactions energy: -220.224 where: short stacking energy: -86.598 Base-Backbone interact. energy: 0.599 local terms energy: -101.943419 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -16.374 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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -312.995714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.995714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.995714 (E_RNA) where: Base-Base interactions energy: -211.146 where: short stacking energy: -86.602 Base-Backbone interact. energy: -0.683 local terms energy: -101.166136 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -169.026030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.026030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.026030 (E_RNA) where: Base-Base interactions energy: -83.439 where: short stacking energy: -40.603 Base-Backbone interact. energy: -1.368 local terms energy: -84.218958 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -128.486731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.486731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.486731 (E_RNA) where: Base-Base interactions energy: -56.460 where: short stacking energy: -55.714 Base-Backbone interact. energy: -0.249 local terms energy: -71.777853 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -381.555873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.555873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.555873 (E_RNA) where: Base-Base interactions energy: -261.869 where: short stacking energy: -99.829 Base-Backbone interact. energy: -0.165 local terms energy: -119.521965 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -397.243721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.243721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.243721 (E_RNA) where: Base-Base interactions energy: -275.882 where: short stacking energy: -104.628 Base-Backbone interact. energy: -0.126 local terms energy: -121.235574 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -21.209 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -336.332753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.332753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.332753 (E_RNA) where: Base-Base interactions energy: -225.846 where: short stacking energy: -92.306 Base-Backbone interact. energy: -0.233 local terms energy: -110.254073 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -336.587550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.587550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.587550 (E_RNA) where: Base-Base interactions energy: -225.342 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.892 local terms energy: -110.353946 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -15.184 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: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -335.690734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.690734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.690734 (E_RNA) where: Base-Base interactions energy: -231.479 where: short stacking energy: -108.998 Base-Backbone interact. energy: -0.310 local terms energy: -103.902061 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -10.981 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -292.127302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.127302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.127302 (E_RNA) where: Base-Base interactions energy: -218.909 where: short stacking energy: -81.114 Base-Backbone interact. energy: -0.375 local terms energy: -72.843738 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -18.552 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: 401 Temperature: 1.200000 Total energy: -265.521270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.521270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.521270 (E_RNA) where: Base-Base interactions energy: -173.257 where: short stacking energy: -94.932 Base-Backbone interact. energy: -0.137 local terms energy: -92.126946 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -304.408005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.408005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.408005 (E_RNA) where: Base-Base interactions energy: -207.607 where: short stacking energy: -83.090 Base-Backbone interact. energy: -0.356 local terms energy: -96.445768 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -170.011770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.011770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.011770 (E_RNA) where: Base-Base interactions energy: -90.354 where: short stacking energy: -45.243 Base-Backbone interact. energy: -0.203 local terms energy: -79.454634 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -10.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -112.890834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.890834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.890834 (E_RNA) where: Base-Base interactions energy: -45.152 where: short stacking energy: -35.136 Base-Backbone interact. energy: -0.100 local terms energy: -67.638944 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -6.731 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: 402 Temperature: 0.900000 Total energy: -371.748621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.748621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.748621 (E_RNA) where: Base-Base interactions energy: -258.141 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.211 local terms energy: -113.396162 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.551 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: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -384.952224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.952224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.952224 (E_RNA) where: Base-Base interactions energy: -264.679 where: short stacking energy: -108.501 Base-Backbone interact. energy: -0.162 local terms energy: -120.111889 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -335.016226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.016226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.016226 (E_RNA) where: Base-Base interactions energy: -233.136 where: short stacking energy: -98.478 Base-Backbone interact. energy: -0.052 local terms energy: -101.828312 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -27.257 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: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -346.597361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.597361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.597361 (E_RNA) where: Base-Base interactions energy: -237.710 where: short stacking energy: -103.244 Base-Backbone interact. energy: 0.224 local terms energy: -109.111507 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -285.887131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.887131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.887131 (E_RNA) where: Base-Base interactions energy: -207.524 where: short stacking energy: -82.148 Base-Backbone interact. energy: -0.350 local terms energy: -78.013589 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -11.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -335.557284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.557284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.557284 (E_RNA) where: Base-Base interactions energy: -225.655 where: short stacking energy: -96.677 Base-Backbone interact. energy: -0.168 local terms energy: -109.733746 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -290.398002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.398002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.398002 (E_RNA) where: Base-Base interactions energy: -203.571 where: short stacking energy: -77.332 Base-Backbone interact. energy: -0.441 local terms energy: -86.386018 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -12.583 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -248.552933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.552933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.552933 (E_RNA) where: Base-Base interactions energy: -159.075 where: short stacking energy: -73.967 Base-Backbone interact. energy: -0.145 local terms energy: -89.333013 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -205.343072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.343072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.343072 (E_RNA) where: Base-Base interactions energy: -118.242 where: short stacking energy: -55.842 Base-Backbone interact. energy: -0.385 local terms energy: -86.716299 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -110.807599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.807599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.807599 (E_RNA) where: Base-Base interactions energy: -38.696 where: short stacking energy: -28.887 Base-Backbone interact. energy: -0.047 local terms energy: -72.064336 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: 2.689 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: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -385.243043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.243043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.243043 (E_RNA) where: Base-Base interactions energy: -266.693 where: short stacking energy: -101.377 Base-Backbone interact. energy: -0.713 local terms energy: -117.836686 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -19.146 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: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -389.170076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.170076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.170076 (E_RNA) where: Base-Base interactions energy: -271.676 where: short stacking energy: -108.828 Base-Backbone interact. energy: -0.405 local terms energy: -117.089086 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.755 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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -339.040247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.040247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.040247 (E_RNA) where: Base-Base interactions energy: -232.545 where: short stacking energy: -100.423 Base-Backbone interact. energy: -0.046 local terms energy: -106.449193 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -339.271272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.271272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.271272 (E_RNA) where: Base-Base interactions energy: -229.835 where: short stacking energy: -98.288 Base-Backbone interact. energy: -0.076 local terms energy: -109.360172 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -313.782265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.782265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.782265 (E_RNA) where: Base-Base interactions energy: -217.205 where: short stacking energy: -87.477 Base-Backbone interact. energy: -0.397 local terms energy: -96.180320 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -328.984460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.984460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.984460 (E_RNA) where: Base-Base interactions energy: -221.032 where: short stacking energy: -95.927 Base-Backbone interact. energy: -0.332 local terms energy: -107.621197 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -14.086 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -281.687848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.687848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.687848 (E_RNA) where: Base-Base interactions energy: -196.336 where: short stacking energy: -76.911 Base-Backbone interact. energy: -0.201 local terms energy: -85.150984 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -14.139 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: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -254.178656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.178656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.178656 (E_RNA) where: Base-Base interactions energy: -160.431 where: short stacking energy: -66.523 Base-Backbone interact. energy: -0.239 local terms energy: -93.509287 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -167.500914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.500914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.500914 (E_RNA) where: Base-Base interactions energy: -93.290 where: short stacking energy: -60.503 Base-Backbone interact. energy: -0.354 local terms energy: -73.857110 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -7.733 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: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -123.189691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.189691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.189691 (E_RNA) where: Base-Base interactions energy: -40.583 where: short stacking energy: -40.583 Base-Backbone interact. energy: -0.092 local terms energy: -82.514624 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -389.892029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.892029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.892029 (E_RNA) where: Base-Base interactions energy: -273.709 where: short stacking energy: -113.422 Base-Backbone interact. energy: -0.177 local terms energy: -116.005877 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -16.668 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: 404 Temperature: 0.950000 Total energy: -388.759429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.759429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.759429 (E_RNA) where: Base-Base interactions energy: -264.299 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.758 local terms energy: -123.701786 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.397 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: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -340.864134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.864134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.864134 (E_RNA) where: Base-Base interactions energy: -232.336 where: short stacking energy: -102.066 Base-Backbone interact. energy: -1.383 local terms energy: -107.145394 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -347.193340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.193340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.193340 (E_RNA) where: Base-Base interactions energy: -230.298 where: short stacking energy: -103.248 Base-Backbone interact. energy: -0.261 local terms energy: -116.634886 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -28.977 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: 404 Temperature: 1.100000 Total energy: -326.697595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.697595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.697595 (E_RNA) where: Base-Base interactions energy: -229.475 where: short stacking energy: -104.752 Base-Backbone interact. energy: -0.793 local terms energy: -96.429862 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -24.284 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: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -302.425137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.425137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.425137 (E_RNA) where: Base-Base interactions energy: -209.900 where: short stacking energy: -90.095 Base-Backbone interact. energy: -0.211 local terms energy: -92.314114 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -305.114919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.114919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.114919 (E_RNA) where: Base-Base interactions energy: -207.116 where: short stacking energy: -83.833 Base-Backbone interact. energy: -0.394 local terms energy: -97.604361 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -261.814666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.814666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.814666 (E_RNA) where: Base-Base interactions energy: -166.894 where: short stacking energy: -86.876 Base-Backbone interact. energy: -0.626 local terms energy: -94.294875 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -171.039377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.039377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.039377 (E_RNA) where: Base-Base interactions energy: -87.333 where: short stacking energy: -46.395 Base-Backbone interact. energy: -0.430 local terms energy: -83.276198 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -115.980249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.980249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.980249 (E_RNA) where: Base-Base interactions energy: -37.865 where: short stacking energy: -24.215 Base-Backbone interact. energy: -0.341 local terms energy: -77.774547 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -383.522508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.522508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.522508 (E_RNA) where: Base-Base interactions energy: -261.449 where: short stacking energy: -106.324 Base-Backbone interact. energy: -0.572 local terms energy: -121.501560 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -17.504 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: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -385.322724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.322724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.322724 (E_RNA) where: Base-Base interactions energy: -258.010 where: short stacking energy: -102.370 Base-Backbone interact. energy: -0.785 local terms energy: -126.528024 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -31.822 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: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -336.699881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.699881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.699881 (E_RNA) where: Base-Base interactions energy: -228.405 where: short stacking energy: -101.208 Base-Backbone interact. energy: -0.261 local terms energy: -108.034035 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -334.958558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.958558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.958558 (E_RNA) where: Base-Base interactions energy: -226.221 where: short stacking energy: -99.218 Base-Backbone interact. energy: -0.035 local terms energy: -108.702653 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -330.978423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.978423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.978423 (E_RNA) where: Base-Base interactions energy: -228.963 where: short stacking energy: -103.463 Base-Backbone interact. energy: -0.410 local terms energy: -101.605437 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -27.504 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: 405 Temperature: 1.150000 Total energy: -303.956101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.956101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.956101 (E_RNA) where: Base-Base interactions energy: -219.355 where: short stacking energy: -94.379 Base-Backbone interact. energy: 0.358 local terms energy: -84.958704 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -17.008 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: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -271.829461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.829461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.829461 (E_RNA) where: Base-Base interactions energy: -170.949 where: short stacking energy: -79.697 Base-Backbone interact. energy: -0.350 local terms energy: -100.530439 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -17.619 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -243.084563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.084563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.084563 (E_RNA) where: Base-Base interactions energy: -160.183 where: short stacking energy: -78.471 Base-Backbone interact. energy: -0.049 local terms energy: -82.852795 where: bonds (distance) C4'-P energy: -9.832 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -191.311142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.311142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.311142 (E_RNA) where: Base-Base interactions energy: -115.147 where: short stacking energy: -69.891 Base-Backbone interact. energy: 1.003 local terms energy: -77.167404 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -125.138368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.138368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.138368 (E_RNA) where: Base-Base interactions energy: -47.759 where: short stacking energy: -47.759 Base-Backbone interact. energy: -0.445 local terms energy: -76.934773 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -381.455563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.455563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.455563 (E_RNA) where: Base-Base interactions energy: -266.797 where: short stacking energy: -108.866 Base-Backbone interact. energy: -0.332 local terms energy: -114.326925 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -379.183428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.183428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.183428 (E_RNA) where: Base-Base interactions energy: -258.103 where: short stacking energy: -103.309 Base-Backbone interact. energy: -0.607 local terms energy: -120.473598 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.265 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: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -333.548363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.548363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.548363 (E_RNA) where: Base-Base interactions energy: -225.543 where: short stacking energy: -94.460 Base-Backbone interact. energy: -0.221 local terms energy: -107.784247 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -341.030907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.030907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.030907 (E_RNA) where: Base-Base interactions energy: -232.606 where: short stacking energy: -109.039 Base-Backbone interact. energy: 0.697 local terms energy: -109.122040 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -316.637635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.637635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.637635 (E_RNA) where: Base-Base interactions energy: -228.413 where: short stacking energy: -79.213 Base-Backbone interact. energy: -0.327 local terms energy: -87.896879 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -319.299857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.299857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.299857 (E_RNA) where: Base-Base interactions energy: -211.065 where: short stacking energy: -95.044 Base-Backbone interact. energy: -0.754 local terms energy: -107.481408 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -263.778015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.778015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.778015 (E_RNA) where: Base-Base interactions energy: -153.703 where: short stacking energy: -79.884 Base-Backbone interact. energy: -0.439 local terms energy: -109.636511 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -280.651671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.651671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.651671 (E_RNA) where: Base-Base interactions energy: -182.115 where: short stacking energy: -84.965 Base-Backbone interact. energy: -0.329 local terms energy: -98.208037 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -173.823948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.823948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.823948 (E_RNA) where: Base-Base interactions energy: -89.930 where: short stacking energy: -53.107 Base-Backbone interact. energy: -0.242 local terms energy: -83.652419 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -114.080795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.080795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.080795 (E_RNA) where: Base-Base interactions energy: -53.124 where: short stacking energy: -49.922 Base-Backbone interact. energy: -0.448 local terms energy: -60.508199 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: 2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -380.053531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.053531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.053531 (E_RNA) where: Base-Base interactions energy: -263.896 where: short stacking energy: -107.289 Base-Backbone interact. energy: -0.096 local terms energy: -116.061031 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -11.445 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: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -383.036149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.036149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.036149 (E_RNA) where: Base-Base interactions energy: -265.862 where: short stacking energy: -104.670 Base-Backbone interact. energy: -0.153 local terms energy: -117.021857 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -19.708 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: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -337.095642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.095642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.095642 (E_RNA) where: Base-Base interactions energy: -230.975 where: short stacking energy: -93.878 Base-Backbone interact. energy: -0.928 local terms energy: -105.192598 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -330.209535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.209535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.209535 (E_RNA) where: Base-Base interactions energy: -221.203 where: short stacking energy: -95.665 Base-Backbone interact. energy: -0.039 local terms energy: -108.967392 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -26.320 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: 407 Temperature: 1.100000 Total energy: -321.777142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.777142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.777142 (E_RNA) where: Base-Base interactions energy: -227.877 where: short stacking energy: -84.901 Base-Backbone interact. energy: -0.836 local terms energy: -93.064236 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -251.291460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.291460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.291460 (E_RNA) where: Base-Base interactions energy: -168.851 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.571 local terms energy: -81.868808 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -18.456 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: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -329.643949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.643949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.643949 (E_RNA) where: Base-Base interactions energy: -231.701 where: short stacking energy: -94.652 Base-Backbone interact. energy: -0.544 local terms energy: -97.399582 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -239.266923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.266923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.266923 (E_RNA) where: Base-Base interactions energy: -148.670 where: short stacking energy: -61.114 Base-Backbone interact. energy: 0.455 local terms energy: -91.051283 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -198.037191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.037191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.037191 (E_RNA) where: Base-Base interactions energy: -112.491 where: short stacking energy: -57.796 Base-Backbone interact. energy: 1.123 local terms energy: -86.668790 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -10.207 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: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -117.476324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.476324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.476324 (E_RNA) where: Base-Base interactions energy: -47.271 where: short stacking energy: -36.135 Base-Backbone interact. energy: -0.600 local terms energy: -69.605452 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -383.666160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.666160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.666160 (E_RNA) where: Base-Base interactions energy: -263.225 where: short stacking energy: -104.554 Base-Backbone interact. energy: -0.234 local terms energy: -120.207714 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -377.870022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.870022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.870022 (E_RNA) where: Base-Base interactions energy: -270.280 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.198 local terms energy: -107.391965 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -345.616321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.616321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.616321 (E_RNA) where: Base-Base interactions energy: -232.803 where: short stacking energy: -107.636 Base-Backbone interact. energy: 1.981 local terms energy: -114.794342 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -29.642 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: 408 Temperature: 1.050000 Total energy: -331.125987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.125987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.125987 (E_RNA) where: Base-Base interactions energy: -217.330 where: short stacking energy: -93.093 Base-Backbone interact. energy: 0.379 local terms energy: -114.175002 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -330.989848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.989848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.989848 (E_RNA) where: Base-Base interactions energy: -232.406 where: short stacking energy: -102.168 Base-Backbone interact. energy: -0.237 local terms energy: -98.347789 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -264.768846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.768846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.768846 (E_RNA) where: Base-Base interactions energy: -160.276 where: short stacking energy: -84.193 Base-Backbone interact. energy: -0.033 local terms energy: -104.460244 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -317.578621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.578621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.578621 (E_RNA) where: Base-Base interactions energy: -211.798 where: short stacking energy: -84.978 Base-Backbone interact. energy: -1.050 local terms energy: -104.731198 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -181.582097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.582097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.582097 (E_RNA) where: Base-Base interactions energy: -104.302 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.247 local terms energy: -77.033270 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -219.612008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.612008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.612008 (E_RNA) where: Base-Base interactions energy: -134.464 where: short stacking energy: -74.768 Base-Backbone interact. energy: 1.625 local terms energy: -86.773099 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -110.293539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.293539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.293539 (E_RNA) where: Base-Base interactions energy: -56.371 where: short stacking energy: -41.280 Base-Backbone interact. energy: -0.634 local terms energy: -53.288458 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -391.675689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.675689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.675689 (E_RNA) where: Base-Base interactions energy: -280.516 where: short stacking energy: -106.632 Base-Backbone interact. energy: -0.852 local terms energy: -110.308045 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -16.849 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: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -365.380676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.380676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.380676 (E_RNA) where: Base-Base interactions energy: -245.013 where: short stacking energy: -106.288 Base-Backbone interact. energy: -0.096 local terms energy: -120.271772 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -17.298 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: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -339.963580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.963580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.963580 (E_RNA) where: Base-Base interactions energy: -236.060 where: short stacking energy: -96.661 Base-Backbone interact. energy: -0.519 local terms energy: -103.384421 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -337.234923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.234923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.234923 (E_RNA) where: Base-Base interactions energy: -230.398 where: short stacking energy: -97.718 Base-Backbone interact. energy: -0.134 local terms energy: -106.703829 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -323.454968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.454968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.454968 (E_RNA) where: Base-Base interactions energy: -213.935 where: short stacking energy: -98.386 Base-Backbone interact. energy: -0.256 local terms energy: -109.264245 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -13.558 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: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -312.255113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.255113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.255113 (E_RNA) where: Base-Base interactions energy: -207.013 where: short stacking energy: -93.930 Base-Backbone interact. energy: 0.217 local terms energy: -105.458901 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -264.758889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.758889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.758889 (E_RNA) where: Base-Base interactions energy: -163.351 where: short stacking energy: -78.275 Base-Backbone interact. energy: -0.160 local terms energy: -101.247236 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -238.873116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.873116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.873116 (E_RNA) where: Base-Base interactions energy: -155.921 where: short stacking energy: -69.051 Base-Backbone interact. energy: -1.367 local terms energy: -81.585888 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -181.200763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.200763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.200763 (E_RNA) where: Base-Base interactions energy: -95.568 where: short stacking energy: -52.970 Base-Backbone interact. energy: -0.209 local terms energy: -85.423870 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -107.708896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.708896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.708896 (E_RNA) where: Base-Base interactions energy: -45.551 where: short stacking energy: -42.779 Base-Backbone interact. energy: 1.839 local terms energy: -63.996835 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -7.943 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -2.269 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: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -394.235038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.235038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.235038 (E_RNA) where: Base-Base interactions energy: -269.283 where: short stacking energy: -110.212 Base-Backbone interact. energy: -0.327 local terms energy: -124.624905 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -32.070 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -379.993227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.993227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.993227 (E_RNA) where: Base-Base interactions energy: -261.840 where: short stacking energy: -101.380 Base-Backbone interact. energy: -0.403 local terms energy: -117.749920 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -352.694478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.694478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.694478 (E_RNA) where: Base-Base interactions energy: -236.481 where: short stacking energy: -102.032 Base-Backbone interact. energy: -0.382 local terms energy: -115.831987 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -17.738 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: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -335.729269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.729269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.729269 (E_RNA) where: Base-Base interactions energy: -232.673 where: short stacking energy: -99.444 Base-Backbone interact. energy: -0.034 local terms energy: -103.021611 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -321.322845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.322845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.322845 (E_RNA) where: Base-Base interactions energy: -225.879 where: short stacking energy: -88.950 Base-Backbone interact. energy: -1.166 local terms energy: -94.278631 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -316.100946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.100946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.100946 (E_RNA) where: Base-Base interactions energy: -213.703 where: short stacking energy: -91.307 Base-Backbone interact. energy: 0.559 local terms energy: -102.956501 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -248.065028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.065028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.065028 (E_RNA) where: Base-Base interactions energy: -155.562 where: short stacking energy: -84.593 Base-Backbone interact. energy: -0.178 local terms energy: -92.324417 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -219.220018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.220018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.220018 (E_RNA) where: Base-Base interactions energy: -124.058 where: short stacking energy: -71.823 Base-Backbone interact. energy: -0.358 local terms energy: -94.803636 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -199.631738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.631738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.631738 (E_RNA) where: Base-Base interactions energy: -132.417 where: short stacking energy: -67.070 Base-Backbone interact. energy: -0.138 local terms energy: -67.076939 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -3.899 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: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -123.430923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.430923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.430923 (E_RNA) where: Base-Base interactions energy: -55.749 where: short stacking energy: -34.017 Base-Backbone interact. energy: -0.245 local terms energy: -67.436973 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -13.721 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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -395.148249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.148249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.148249 (E_RNA) where: Base-Base interactions energy: -267.021 where: short stacking energy: -99.648 Base-Backbone interact. energy: -0.490 local terms energy: -127.636914 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -21.298 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -383.783476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.783476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.783476 (E_RNA) where: Base-Base interactions energy: -269.064 where: short stacking energy: -101.763 Base-Backbone interact. energy: -0.366 local terms energy: -114.354118 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.772 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: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -340.418141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.418141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.418141 (E_RNA) where: Base-Base interactions energy: -237.738 where: short stacking energy: -104.773 Base-Backbone interact. energy: -0.244 local terms energy: -102.436003 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -338.216594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.216594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.216594 (E_RNA) where: Base-Base interactions energy: -230.021 where: short stacking energy: -101.010 Base-Backbone interact. energy: -0.043 local terms energy: -108.152075 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -14.228 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -329.044728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.044728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.044728 (E_RNA) where: Base-Base interactions energy: -222.792 where: short stacking energy: -98.199 Base-Backbone interact. energy: -0.098 local terms energy: -106.154125 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -268.654062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.654062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.654062 (E_RNA) where: Base-Base interactions energy: -171.530 where: short stacking energy: -71.270 Base-Backbone interact. energy: -0.253 local terms energy: -96.871610 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -297.499376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.499376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.499376 (E_RNA) where: Base-Base interactions energy: -193.867 where: short stacking energy: -80.060 Base-Backbone interact. energy: -2.119 local terms energy: -101.513643 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -23.473 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -198.153435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.153435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.153435 (E_RNA) where: Base-Base interactions energy: -120.442 where: short stacking energy: -64.173 Base-Backbone interact. energy: 2.081 local terms energy: -79.791703 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -193.462891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.462891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.462891 (E_RNA) where: Base-Base interactions energy: -122.176 where: short stacking energy: -48.794 Base-Backbone interact. energy: 0.743 local terms energy: -72.030177 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -140.998793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.998793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.998793 (E_RNA) where: Base-Base interactions energy: -80.216 where: short stacking energy: -44.050 Base-Backbone interact. energy: 0.242 local terms energy: -61.024175 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -4.442 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: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -392.009703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.009703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.009703 (E_RNA) where: Base-Base interactions energy: -268.904 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.244 local terms energy: -122.861799 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -19.814 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: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -384.447769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.447769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.447769 (E_RNA) where: Base-Base interactions energy: -268.308 where: short stacking energy: -107.844 Base-Backbone interact. energy: -0.053 local terms energy: -116.086950 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -341.924862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.924862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.924862 (E_RNA) where: Base-Base interactions energy: -231.153 where: short stacking energy: -108.833 Base-Backbone interact. energy: 0.059 local terms energy: -110.830454 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -29.474 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -329.188527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.188527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.188527 (E_RNA) where: Base-Base interactions energy: -222.115 where: short stacking energy: -92.934 Base-Backbone interact. energy: -0.062 local terms energy: -107.011915 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -331.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.672548 (E_RNA) where: Base-Base interactions energy: -220.721 where: short stacking energy: -105.832 Base-Backbone interact. energy: -0.830 local terms energy: -110.121662 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -15.026 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: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -260.449347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.449347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.449347 (E_RNA) where: Base-Base interactions energy: -161.170 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.021 local terms energy: -99.258607 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -311.923181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.923181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.923181 (E_RNA) where: Base-Base interactions energy: -205.563 where: short stacking energy: -96.902 Base-Backbone interact. energy: -0.440 local terms energy: -105.920643 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -20.706 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: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -128.497707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.497707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.497707 (E_RNA) where: Base-Base interactions energy: -57.494 where: short stacking energy: -51.024 Base-Backbone interact. energy: -0.039 local terms energy: -70.965201 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -197.882769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.882769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.882769 (E_RNA) where: Base-Base interactions energy: -116.708 where: short stacking energy: -53.152 Base-Backbone interact. energy: -0.156 local terms energy: -81.018543 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -113.673779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.673779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.673779 (E_RNA) where: Base-Base interactions energy: -41.674 where: short stacking energy: -33.345 Base-Backbone interact. energy: -0.199 local terms energy: -71.800626 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -384.117485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.117485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.117485 (E_RNA) where: Base-Base interactions energy: -274.396 where: short stacking energy: -107.880 Base-Backbone interact. energy: -0.524 local terms energy: -109.197652 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -344.858920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.858920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.858920 (E_RNA) where: Base-Base interactions energy: -233.166 where: short stacking energy: -88.571 Base-Backbone interact. energy: -0.076 local terms energy: -111.617453 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -378.883674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.883674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.883674 (E_RNA) where: Base-Base interactions energy: -261.882 where: short stacking energy: -106.450 Base-Backbone interact. energy: -0.199 local terms energy: -116.802827 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.824 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -330.793415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.793415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.793415 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -100.602 Base-Backbone interact. energy: -0.669 local terms energy: -105.806050 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -319.394076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.394076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.394076 (E_RNA) where: Base-Base interactions energy: -223.882 where: short stacking energy: -97.976 Base-Backbone interact. energy: 0.108 local terms energy: -95.620242 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -316.756797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.756797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.756797 (E_RNA) where: Base-Base interactions energy: -218.978 where: short stacking energy: -99.464 Base-Backbone interact. energy: 2.154 local terms energy: -99.932765 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -250.101891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.101891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.101891 (E_RNA) where: Base-Base interactions energy: -150.901 where: short stacking energy: -78.036 Base-Backbone interact. energy: 0.101 local terms energy: -99.302049 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -201.622702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.622702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.622702 (E_RNA) where: Base-Base interactions energy: -118.002 where: short stacking energy: -57.303 Base-Backbone interact. energy: 0.891 local terms energy: -84.511392 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -127.470034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.470034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.470034 (E_RNA) where: Base-Base interactions energy: -53.190 where: short stacking energy: -39.096 Base-Backbone interact. energy: 2.262 local terms energy: -76.542215 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -109.920568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.920568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.920568 (E_RNA) where: Base-Base interactions energy: -38.853 where: short stacking energy: -38.853 Base-Backbone interact. energy: -0.340 local terms energy: -70.728079 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -390.018549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.018549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.018549 (E_RNA) where: Base-Base interactions energy: -268.645 where: short stacking energy: -104.473 Base-Backbone interact. energy: -0.111 local terms energy: -121.262275 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -28.278 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: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -338.971749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.971749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.971749 (E_RNA) where: Base-Base interactions energy: -231.290 where: short stacking energy: -97.582 Base-Backbone interact. energy: 0.102 local terms energy: -107.783304 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -25.996 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: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -372.754749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.754749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.754749 (E_RNA) where: Base-Base interactions energy: -263.616 where: short stacking energy: -101.298 Base-Backbone interact. energy: -0.250 local terms energy: -108.889146 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -343.877359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.877359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.877359 (E_RNA) where: Base-Base interactions energy: -233.756 where: short stacking energy: -111.273 Base-Backbone interact. energy: -0.257 local terms energy: -109.864917 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -325.611845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.611845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.611845 (E_RNA) where: Base-Base interactions energy: -221.663 where: short stacking energy: -99.907 Base-Backbone interact. energy: -0.679 local terms energy: -103.270005 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -327.838832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.838832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.838832 (E_RNA) where: Base-Base interactions energy: -220.724 where: short stacking energy: -101.891 Base-Backbone interact. energy: -0.154 local terms energy: -106.961071 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -17.528 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: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -248.509899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.509899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.509899 (E_RNA) where: Base-Base interactions energy: -152.432 where: short stacking energy: -71.477 Base-Backbone interact. energy: -0.861 local terms energy: -95.216336 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -13.821 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: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -195.205066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.205066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.205066 (E_RNA) where: Base-Base interactions energy: -111.971 where: short stacking energy: -50.789 Base-Backbone interact. energy: -0.267 local terms energy: -82.967864 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -131.760843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.760843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.760843 (E_RNA) where: Base-Base interactions energy: -58.500 where: short stacking energy: -45.218 Base-Backbone interact. energy: 1.726 local terms energy: -74.987092 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -119.839739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.839739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.839739 (E_RNA) where: Base-Base interactions energy: -43.419 where: short stacking energy: -42.750 Base-Backbone interact. energy: -0.172 local terms energy: -76.249496 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -5.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -381.583816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.583816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.583816 (E_RNA) where: Base-Base interactions energy: -272.866 where: short stacking energy: -106.436 Base-Backbone interact. energy: -0.810 local terms energy: -107.907731 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -382.393893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.393893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.393893 (E_RNA) where: Base-Base interactions energy: -266.916 where: short stacking energy: -107.064 Base-Backbone interact. energy: -0.180 local terms energy: -115.297851 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -26.194 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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -343.540552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.540552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.540552 (E_RNA) where: Base-Base interactions energy: -233.077 where: short stacking energy: -107.773 Base-Backbone interact. energy: -0.005 local terms energy: -110.458817 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -340.380362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.380362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.380362 (E_RNA) where: Base-Base interactions energy: -229.395 where: short stacking energy: -109.967 Base-Backbone interact. energy: -0.114 local terms energy: -110.872068 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -311.871055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.871055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.871055 (E_RNA) where: Base-Base interactions energy: -215.522 where: short stacking energy: -90.971 Base-Backbone interact. energy: -0.282 local terms energy: -96.067598 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -319.464449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.464449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.464449 (E_RNA) where: Base-Base interactions energy: -217.647 where: short stacking energy: -94.427 Base-Backbone interact. energy: 2.316 local terms energy: -104.133860 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -255.324506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.324506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.324506 (E_RNA) where: Base-Base interactions energy: -160.014 where: short stacking energy: -73.641 Base-Backbone interact. energy: -0.127 local terms energy: -95.183693 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -18.846 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -204.254529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.254529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.254529 (E_RNA) where: Base-Base interactions energy: -121.810 where: short stacking energy: -60.347 Base-Backbone interact. energy: -0.218 local terms energy: -82.226568 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -8.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -124.075631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.075631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.075631 (E_RNA) where: Base-Base interactions energy: -52.885 where: short stacking energy: -43.898 Base-Backbone interact. energy: -1.313 local terms energy: -69.877519 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -10.762 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -133.717340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.717340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.717340 (E_RNA) where: Base-Base interactions energy: -60.716 where: short stacking energy: -33.263 Base-Backbone interact. energy: -0.971 local terms energy: -72.030904 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -381.900060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.900060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.900060 (E_RNA) where: Base-Base interactions energy: -269.410 where: short stacking energy: -105.935 Base-Backbone interact. energy: -0.785 local terms energy: -111.704791 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -379.852477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.852477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.852477 (E_RNA) where: Base-Base interactions energy: -269.075 where: short stacking energy: -103.076 Base-Backbone interact. energy: 0.561 local terms energy: -111.338139 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -358.034379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.034379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.034379 (E_RNA) where: Base-Base interactions energy: -245.550 where: short stacking energy: -118.275 Base-Backbone interact. energy: -0.223 local terms energy: -112.260951 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -333.615008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.615008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.615008 (E_RNA) where: Base-Base interactions energy: -218.286 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.119 local terms energy: -115.210327 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -337.275171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.275171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.275171 (E_RNA) where: Base-Base interactions energy: -233.734 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.873 local terms energy: -102.668478 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -310.049318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.049318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.049318 (E_RNA) where: Base-Base interactions energy: -213.067 where: short stacking energy: -84.326 Base-Backbone interact. energy: 0.677 local terms energy: -97.659029 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -250.213426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.213426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.213426 (E_RNA) where: Base-Base interactions energy: -164.710 where: short stacking energy: -80.153 Base-Backbone interact. energy: 0.072 local terms energy: -85.575489 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -228.239499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.239499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.239499 (E_RNA) where: Base-Base interactions energy: -142.185 where: short stacking energy: -69.972 Base-Backbone interact. energy: -0.346 local terms energy: -85.708296 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -112.182084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.182084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.182084 (E_RNA) where: Base-Base interactions energy: -44.910 where: short stacking energy: -33.798 Base-Backbone interact. energy: -0.674 local terms energy: -66.598081 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -4.339 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: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -117.505674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.505674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.505674 (E_RNA) where: Base-Base interactions energy: -53.466 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.372 local terms energy: -63.668507 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -387.950936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.950936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.950936 (E_RNA) where: Base-Base interactions energy: -271.277 where: short stacking energy: -100.850 Base-Backbone interact. energy: -0.489 local terms energy: -116.185233 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -378.036899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.036899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.036899 (E_RNA) where: Base-Base interactions energy: -263.968 where: short stacking energy: -101.580 Base-Backbone interact. energy: -0.208 local terms energy: -113.860713 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -28.316 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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -352.835307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.835307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.835307 (E_RNA) where: Base-Base interactions energy: -233.636 where: short stacking energy: -104.426 Base-Backbone interact. energy: -0.829 local terms energy: -118.370258 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -35.339 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: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -332.109810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.109810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.109810 (E_RNA) where: Base-Base interactions energy: -230.850 where: short stacking energy: -93.075 Base-Backbone interact. energy: -0.689 local terms energy: -100.570673 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -337.489129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.489129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.489129 (E_RNA) where: Base-Base interactions energy: -235.057 where: short stacking energy: -109.678 Base-Backbone interact. energy: -0.023 local terms energy: -102.409174 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -312.221779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.221779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.221779 (E_RNA) where: Base-Base interactions energy: -207.423 where: short stacking energy: -97.586 Base-Backbone interact. energy: -1.039 local terms energy: -103.759309 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -251.670596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.670596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.670596 (E_RNA) where: Base-Base interactions energy: -153.221 where: short stacking energy: -79.972 Base-Backbone interact. energy: 0.340 local terms energy: -98.790420 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -211.586338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.586338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.586338 (E_RNA) where: Base-Base interactions energy: -134.342 where: short stacking energy: -68.081 Base-Backbone interact. energy: -0.561 local terms energy: -76.682903 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -153.213460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.213460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.213460 (E_RNA) where: Base-Base interactions energy: -72.663 where: short stacking energy: -66.962 Base-Backbone interact. energy: -0.574 local terms energy: -79.977158 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -110.542258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.542258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.542258 (E_RNA) where: Base-Base interactions energy: -43.963 where: short stacking energy: -32.345 Base-Backbone interact. energy: -0.524 local terms energy: -66.054815 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -0.607 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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -389.101636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.101636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.101636 (E_RNA) where: Base-Base interactions energy: -271.554 where: short stacking energy: -107.791 Base-Backbone interact. energy: -0.288 local terms energy: -117.258886 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -15.384 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: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -375.375128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.375128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.375128 (E_RNA) where: Base-Base interactions energy: -259.855 where: short stacking energy: -107.170 Base-Backbone interact. energy: -0.101 local terms energy: -115.419074 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -28.806 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: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -352.333400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.333400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.333400 (E_RNA) where: Base-Base interactions energy: -231.759 where: short stacking energy: -110.425 Base-Backbone interact. energy: -0.415 local terms energy: -120.159803 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -347.143078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.143078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.143078 (E_RNA) where: Base-Base interactions energy: -238.175 where: short stacking energy: -99.455 Base-Backbone interact. energy: -0.722 local terms energy: -108.245556 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -308.289461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.289461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.289461 (E_RNA) where: Base-Base interactions energy: -216.104 where: short stacking energy: -83.420 Base-Backbone interact. energy: 0.231 local terms energy: -92.416114 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -19.287 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: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -321.207959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.207959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.207959 (E_RNA) where: Base-Base interactions energy: -223.061 where: short stacking energy: -96.532 Base-Backbone interact. energy: -0.770 local terms energy: -97.377220 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -7.899 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: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -197.440369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.440369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.440369 (E_RNA) where: Base-Base interactions energy: -110.694 where: short stacking energy: -65.635 Base-Backbone interact. energy: -0.255 local terms energy: -86.491048 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -244.234959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.234959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.234959 (E_RNA) where: Base-Base interactions energy: -155.151 where: short stacking energy: -81.242 Base-Backbone interact. energy: -0.396 local terms energy: -88.688310 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -134.671705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.671705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.671705 (E_RNA) where: Base-Base interactions energy: -55.155 where: short stacking energy: -55.155 Base-Backbone interact. energy: -0.049 local terms energy: -79.468208 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -119.838138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.838138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.838138 (E_RNA) where: Base-Base interactions energy: -55.495 where: short stacking energy: -34.154 Base-Backbone interact. energy: -0.863 local terms energy: -63.479924 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: 1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -381.753934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.753934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.753934 (E_RNA) where: Base-Base interactions energy: -265.451 where: short stacking energy: -106.842 Base-Backbone interact. energy: -0.440 local terms energy: -115.863096 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -383.210930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.210930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.210930 (E_RNA) where: Base-Base interactions energy: -267.442 where: short stacking energy: -114.461 Base-Backbone interact. energy: -0.156 local terms energy: -115.613836 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -11.779 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: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -347.352164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.352164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.352164 (E_RNA) where: Base-Base interactions energy: -229.843 where: short stacking energy: -108.194 Base-Backbone interact. energy: -0.049 local terms energy: -117.460590 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -30.846 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -325.772526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.772526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.772526 (E_RNA) where: Base-Base interactions energy: -228.459 where: short stacking energy: -102.468 Base-Backbone interact. energy: 4.295 local terms energy: -101.607718 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -321.730916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.730916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.730916 (E_RNA) where: Base-Base interactions energy: -213.885 where: short stacking energy: -92.542 Base-Backbone interact. energy: -0.107 local terms energy: -107.739179 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -320.494359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.494359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.494359 (E_RNA) where: Base-Base interactions energy: -218.471 where: short stacking energy: -95.952 Base-Backbone interact. energy: -0.149 local terms energy: -101.874359 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -192.673107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.673107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.673107 (E_RNA) where: Base-Base interactions energy: -116.035 where: short stacking energy: -74.989 Base-Backbone interact. energy: -0.131 local terms energy: -76.507140 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -229.106442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.106442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.106442 (E_RNA) where: Base-Base interactions energy: -140.228 where: short stacking energy: -70.176 Base-Backbone interact. energy: -0.724 local terms energy: -88.154646 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -113.819886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.819886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.819886 (E_RNA) where: Base-Base interactions energy: -38.129 where: short stacking energy: -31.844 Base-Backbone interact. energy: -0.989 local terms energy: -74.702263 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -14.497 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: 419 Temperature: 1.350000 Total energy: -116.326937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.326937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.326937 (E_RNA) where: Base-Base interactions energy: -48.904 where: short stacking energy: -48.904 Base-Backbone interact. energy: -0.263 local terms energy: -67.160021 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -393.476353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.476353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.476353 (E_RNA) where: Base-Base interactions energy: -275.156 where: short stacking energy: -112.057 Base-Backbone interact. energy: -0.572 local terms energy: -117.748512 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -16.192 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: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -381.693287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.693287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.693287 (E_RNA) where: Base-Base interactions energy: -260.301 where: short stacking energy: -105.019 Base-Backbone interact. energy: -0.306 local terms energy: -121.086424 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -26.615 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: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -347.676876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.676876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.676876 (E_RNA) where: Base-Base interactions energy: -226.742 where: short stacking energy: -110.079 Base-Backbone interact. energy: -0.544 local terms energy: -120.390836 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -331.444758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.444758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.444758 (E_RNA) where: Base-Base interactions energy: -224.212 where: short stacking energy: -96.922 Base-Backbone interact. energy: -0.707 local terms energy: -106.525570 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -19.329 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: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -341.047742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.047742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.047742 (E_RNA) where: Base-Base interactions energy: -232.714 where: short stacking energy: -99.321 Base-Backbone interact. energy: 1.101 local terms energy: -109.434727 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -333.934750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.934750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.934750 (E_RNA) where: Base-Base interactions energy: -222.466 where: short stacking energy: -97.188 Base-Backbone interact. energy: -0.194 local terms energy: -111.273887 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -19.422 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: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -248.307250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.307250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.307250 (E_RNA) where: Base-Base interactions energy: -153.299 where: short stacking energy: -69.559 Base-Backbone interact. energy: 1.097 local terms energy: -96.106093 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -199.433790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.433790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.433790 (E_RNA) where: Base-Base interactions energy: -107.933 where: short stacking energy: -65.559 Base-Backbone interact. energy: -0.109 local terms energy: -91.391650 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -146.788915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.788915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.788915 (E_RNA) where: Base-Base interactions energy: -79.111 where: short stacking energy: -50.358 Base-Backbone interact. energy: 2.961 local terms energy: -70.638744 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -134.325460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.325460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.325460 (E_RNA) where: Base-Base interactions energy: -52.129 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.088 local terms energy: -82.108512 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -13.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -392.015288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.015288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.015288 (E_RNA) where: Base-Base interactions energy: -281.663 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.315 local terms energy: -110.037244 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -27.584 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: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -378.294847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.294847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.294847 (E_RNA) where: Base-Base interactions energy: -265.487 where: short stacking energy: -100.678 Base-Backbone interact. energy: -0.641 local terms energy: -112.166140 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -29.522 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: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -352.041782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.041782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.041782 (E_RNA) where: Base-Base interactions energy: -235.338 where: short stacking energy: -109.810 Base-Backbone interact. energy: -0.863 local terms energy: -115.840272 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -345.795577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.795577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.795577 (E_RNA) where: Base-Base interactions energy: -232.746 where: short stacking energy: -109.542 Base-Backbone interact. energy: -0.010 local terms energy: -113.039521 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -31.317 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: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -317.762511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.762511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.762511 (E_RNA) where: Base-Base interactions energy: -223.338 where: short stacking energy: -96.221 Base-Backbone interact. energy: -0.659 local terms energy: -93.764995 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -320.271471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.271471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.271471 (E_RNA) where: Base-Base interactions energy: -220.371 where: short stacking energy: -96.759 Base-Backbone interact. energy: -0.181 local terms energy: -99.720099 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -270.863175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.863175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.863175 (E_RNA) where: Base-Base interactions energy: -175.876 where: short stacking energy: -91.642 Base-Backbone interact. energy: -0.582 local terms energy: -94.404544 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -144.074482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.074482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.074482 (E_RNA) where: Base-Base interactions energy: -60.656 where: short stacking energy: -47.310 Base-Backbone interact. energy: -0.405 local terms energy: -83.013583 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -10.378 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: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -188.175771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.175771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.175771 (E_RNA) where: Base-Base interactions energy: -116.250 where: short stacking energy: -50.438 Base-Backbone interact. energy: -0.771 local terms energy: -71.154903 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -142.380397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.380397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.380397 (E_RNA) where: Base-Base interactions energy: -88.948 where: short stacking energy: -48.926 Base-Backbone interact. energy: 1.023 local terms energy: -54.455469 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -0.761 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: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -375.682629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.682629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.682629 (E_RNA) where: Base-Base interactions energy: -264.455 where: short stacking energy: -103.480 Base-Backbone interact. energy: -0.226 local terms energy: -111.002043 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -14.512 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: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -381.516582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.516582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.516582 (E_RNA) where: Base-Base interactions energy: -261.359 where: short stacking energy: -104.992 Base-Backbone interact. energy: 0.684 local terms energy: -120.841632 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -27.710 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: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -358.547300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.547300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.547300 (E_RNA) where: Base-Base interactions energy: -229.292 where: short stacking energy: -105.600 Base-Backbone interact. energy: -2.299 local terms energy: -126.955601 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -338.248968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.248968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.248968 (E_RNA) where: Base-Base interactions energy: -225.608 where: short stacking energy: -104.806 Base-Backbone interact. energy: -1.151 local terms energy: -111.490491 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -328.543277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.543277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.543277 (E_RNA) where: Base-Base interactions energy: -219.889 where: short stacking energy: -97.095 Base-Backbone interact. energy: -0.655 local terms energy: -107.999220 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -18.055 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: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -320.705046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.705046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.705046 (E_RNA) where: Base-Base interactions energy: -221.767 where: short stacking energy: -95.464 Base-Backbone interact. energy: -0.351 local terms energy: -98.586994 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -275.731530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.731530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.731530 (E_RNA) where: Base-Base interactions energy: -175.024 where: short stacking energy: -89.405 Base-Backbone interact. energy: -1.079 local terms energy: -99.628580 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -22.578 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: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -151.903809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.903809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.903809 (E_RNA) where: Base-Base interactions energy: -84.825 where: short stacking energy: -47.468 Base-Backbone interact. energy: -0.724 local terms energy: -66.354418 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: 0.444 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: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -196.741250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.741250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.741250 (E_RNA) where: Base-Base interactions energy: -115.534 where: short stacking energy: -54.850 Base-Backbone interact. energy: -0.307 local terms energy: -80.900454 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -142.860557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.860557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.860557 (E_RNA) where: Base-Base interactions energy: -66.568 where: short stacking energy: -31.546 Base-Backbone interact. energy: -0.301 local terms energy: -75.992337 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -2.672 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: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -382.057018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.057018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.057018 (E_RNA) where: Base-Base interactions energy: -265.632 where: short stacking energy: -110.727 Base-Backbone interact. energy: -0.154 local terms energy: -116.271511 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -384.026325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.026325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.026325 (E_RNA) where: Base-Base interactions energy: -262.576 where: short stacking energy: -108.812 Base-Backbone interact. energy: -0.419 local terms energy: -121.031842 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -355.280283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.280283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.280283 (E_RNA) where: Base-Base interactions energy: -230.119 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.003 local terms energy: -125.158380 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -347.417865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.417865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.417865 (E_RNA) where: Base-Base interactions energy: -236.535 where: short stacking energy: -116.653 Base-Backbone interact. energy: -1.871 local terms energy: -109.012258 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -16.973 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -321.690667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.690667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.690667 (E_RNA) where: Base-Base interactions energy: -204.342 where: short stacking energy: -93.053 Base-Backbone interact. energy: -0.104 local terms energy: -117.244835 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -314.689348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.689348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.689348 (E_RNA) where: Base-Base interactions energy: -214.290 where: short stacking energy: -89.773 Base-Backbone interact. energy: -0.347 local terms energy: -100.051950 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -260.882367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.882367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.882367 (E_RNA) where: Base-Base interactions energy: -164.425 where: short stacking energy: -72.545 Base-Backbone interact. energy: -0.168 local terms energy: -96.290008 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -206.550286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.550286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.550286 (E_RNA) where: Base-Base interactions energy: -120.486 where: short stacking energy: -56.400 Base-Backbone interact. energy: -0.305 local terms energy: -85.759654 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -151.127570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.127570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.127570 (E_RNA) where: Base-Base interactions energy: -84.157 where: short stacking energy: -46.260 Base-Backbone interact. energy: -0.601 local terms energy: -66.369341 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -144.896754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.896754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.896754 (E_RNA) where: Base-Base interactions energy: -71.672 where: short stacking energy: -38.125 Base-Backbone interact. energy: -0.371 local terms energy: -72.854132 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -383.060762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.060762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.060762 (E_RNA) where: Base-Base interactions energy: -268.536 where: short stacking energy: -103.981 Base-Backbone interact. energy: -0.105 local terms energy: -114.419406 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -382.448484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.448484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.448484 (E_RNA) where: Base-Base interactions energy: -267.410 where: short stacking energy: -106.741 Base-Backbone interact. energy: -0.978 local terms energy: -114.060817 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.813 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: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -364.421352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.421352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.421352 (E_RNA) where: Base-Base interactions energy: -248.145 where: short stacking energy: -118.748 Base-Backbone interact. energy: -0.595 local terms energy: -115.681877 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -351.179040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.179040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.179040 (E_RNA) where: Base-Base interactions energy: -233.257 where: short stacking energy: -110.468 Base-Backbone interact. energy: -0.003 local terms energy: -117.919615 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -330.499753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.499753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.499753 (E_RNA) where: Base-Base interactions energy: -223.668 where: short stacking energy: -100.915 Base-Backbone interact. energy: -0.200 local terms energy: -106.631657 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -314.724496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.724496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.724496 (E_RNA) where: Base-Base interactions energy: -214.095 where: short stacking energy: -93.814 Base-Backbone interact. energy: -0.110 local terms energy: -100.519590 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -218.615331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.615331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.615331 (E_RNA) where: Base-Base interactions energy: -133.454 where: short stacking energy: -62.704 Base-Backbone interact. energy: -0.356 local terms energy: -84.805414 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -248.367667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.367667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.367667 (E_RNA) where: Base-Base interactions energy: -158.706 where: short stacking energy: -73.922 Base-Backbone interact. energy: -0.250 local terms energy: -89.411685 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -17.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -111.729293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.729293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.729293 (E_RNA) where: Base-Base interactions energy: -43.607 where: short stacking energy: -43.607 Base-Backbone interact. energy: -0.318 local terms energy: -67.803704 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -123.220189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.220189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.220189 (E_RNA) where: Base-Base interactions energy: -57.084 where: short stacking energy: -30.497 Base-Backbone interact. energy: 1.131 local terms energy: -67.267105 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: 4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -392.151277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.151277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.151277 (E_RNA) where: Base-Base interactions energy: -281.463 where: short stacking energy: -111.055 Base-Backbone interact. energy: -0.293 local terms energy: -110.395151 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -23.866 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -378.129398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.129398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.129398 (E_RNA) where: Base-Base interactions energy: -257.680 where: short stacking energy: -100.147 Base-Backbone interact. energy: -0.143 local terms energy: -120.306827 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -347.306401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.306401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.306401 (E_RNA) where: Base-Base interactions energy: -240.065 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.718 local terms energy: -106.522967 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -13.569 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: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -331.940551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.940551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.940551 (E_RNA) where: Base-Base interactions energy: -221.429 where: short stacking energy: -98.070 Base-Backbone interact. energy: -0.109 local terms energy: -110.402420 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -335.294431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.294431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.294431 (E_RNA) where: Base-Base interactions energy: -225.303 where: short stacking energy: -101.112 Base-Backbone interact. energy: -1.318 local terms energy: -108.673372 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -28.280 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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -320.854012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.854012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.854012 (E_RNA) where: Base-Base interactions energy: -220.004 where: short stacking energy: -96.823 Base-Backbone interact. energy: -0.123 local terms energy: -100.726901 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -12.295 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: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -244.063189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.063189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.063189 (E_RNA) where: Base-Base interactions energy: -144.361 where: short stacking energy: -78.671 Base-Backbone interact. energy: -0.062 local terms energy: -99.640025 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -15.050 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -249.869543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.869543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.869543 (E_RNA) where: Base-Base interactions energy: -163.635 where: short stacking energy: -78.330 Base-Backbone interact. energy: 2.090 local terms energy: -88.325095 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -131.371797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.371797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.371797 (E_RNA) where: Base-Base interactions energy: -49.917 where: short stacking energy: -31.241 Base-Backbone interact. energy: -1.832 local terms energy: -79.622516 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -107.882812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.882812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.882812 (E_RNA) where: Base-Base interactions energy: -25.985 where: short stacking energy: -25.985 Base-Backbone interact. energy: -0.246 local terms energy: -81.652037 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -393.413587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.413587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.413587 (E_RNA) where: Base-Base interactions energy: -273.860 where: short stacking energy: -107.907 Base-Backbone interact. energy: -0.234 local terms energy: -119.319850 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -375.483639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.483639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.483639 (E_RNA) where: Base-Base interactions energy: -267.560 where: short stacking energy: -102.893 Base-Backbone interact. energy: -0.233 local terms energy: -107.690922 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -341.996509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.996509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.996509 (E_RNA) where: Base-Base interactions energy: -219.785 where: short stacking energy: -96.698 Base-Backbone interact. energy: -0.053 local terms energy: -122.158261 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -31.906 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: 426 Temperature: 1.050000 Total energy: -334.973818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.973818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.973818 (E_RNA) where: Base-Base interactions energy: -227.503 where: short stacking energy: -99.860 Base-Backbone interact. energy: -0.035 local terms energy: -107.436541 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -308.529959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.529959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.529959 (E_RNA) where: Base-Base interactions energy: -217.376 where: short stacking energy: -96.329 Base-Backbone interact. energy: -0.107 local terms energy: -91.046266 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -318.273786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.273786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.273786 (E_RNA) where: Base-Base interactions energy: -220.910 where: short stacking energy: -87.168 Base-Backbone interact. energy: -0.168 local terms energy: -97.194988 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -21.741 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: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -249.920575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.920575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.920575 (E_RNA) where: Base-Base interactions energy: -161.962 where: short stacking energy: -78.387 Base-Backbone interact. energy: 0.663 local terms energy: -88.622011 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -210.507909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.507909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.507909 (E_RNA) where: Base-Base interactions energy: -125.244 where: short stacking energy: -56.981 Base-Backbone interact. energy: -1.113 local terms energy: -84.150691 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -126.046546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.046546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.046546 (E_RNA) where: Base-Base interactions energy: -43.218 where: short stacking energy: -43.218 Base-Backbone interact. energy: -0.481 local terms energy: -82.347627 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -107.296261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.296261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.296261 (E_RNA) where: Base-Base interactions energy: -28.630 where: short stacking energy: -27.967 Base-Backbone interact. energy: 1.199 local terms energy: -79.865834 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: 0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -390.506520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.506520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.506520 (E_RNA) where: Base-Base interactions energy: -272.311 where: short stacking energy: -108.091 Base-Backbone interact. energy: -0.915 local terms energy: -117.280071 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -379.980989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.980989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.980989 (E_RNA) where: Base-Base interactions energy: -267.787 where: short stacking energy: -108.478 Base-Backbone interact. energy: -0.016 local terms energy: -112.178529 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -343.223204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.223204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.223204 (E_RNA) where: Base-Base interactions energy: -231.943 where: short stacking energy: -104.238 Base-Backbone interact. energy: -0.002 local terms energy: -111.278157 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -31.264 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: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -336.365158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.365158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.365158 (E_RNA) where: Base-Base interactions energy: -229.188 where: short stacking energy: -101.018 Base-Backbone interact. energy: -0.600 local terms energy: -106.576420 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -17.782 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: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -334.051739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.051739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.051739 (E_RNA) where: Base-Base interactions energy: -229.048 where: short stacking energy: -101.235 Base-Backbone interact. energy: -2.623 local terms energy: -102.380414 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -332.425278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.425278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.425278 (E_RNA) where: Base-Base interactions energy: -220.082 where: short stacking energy: -99.446 Base-Backbone interact. energy: -2.088 local terms energy: -110.255713 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -258.463904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.463904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.463904 (E_RNA) where: Base-Base interactions energy: -172.900 where: short stacking energy: -78.558 Base-Backbone interact. energy: 0.471 local terms energy: -86.034140 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -223.568214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.568214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.568214 (E_RNA) where: Base-Base interactions energy: -132.801 where: short stacking energy: -72.666 Base-Backbone interact. energy: -0.191 local terms energy: -90.576708 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -114.443935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.443935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.443935 (E_RNA) where: Base-Base interactions energy: -42.849 where: short stacking energy: -41.767 Base-Backbone interact. energy: -0.236 local terms energy: -71.358895 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -116.028243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.028243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.028243 (E_RNA) where: Base-Base interactions energy: -43.156 where: short stacking energy: -40.470 Base-Backbone interact. energy: -0.351 local terms energy: -72.520852 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -393.324993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.324993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.324993 (E_RNA) where: Base-Base interactions energy: -276.673 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.224 local terms energy: -116.427787 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -371.961557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.961557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.961557 (E_RNA) where: Base-Base interactions energy: -264.744 where: short stacking energy: -107.509 Base-Backbone interact. energy: -0.038 local terms energy: -107.179174 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -17.266 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: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -356.369359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.369359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.369359 (E_RNA) where: Base-Base interactions energy: -235.987 where: short stacking energy: -113.804 Base-Backbone interact. energy: -0.309 local terms energy: -120.073781 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -337.969009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.969009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.969009 (E_RNA) where: Base-Base interactions energy: -230.482 where: short stacking energy: -103.153 Base-Backbone interact. energy: -0.853 local terms energy: -106.633799 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -337.770142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.770142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.770142 (E_RNA) where: Base-Base interactions energy: -224.955 where: short stacking energy: -104.830 Base-Backbone interact. energy: -0.103 local terms energy: -112.712573 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -29.897 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -314.683862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.683862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.683862 (E_RNA) where: Base-Base interactions energy: -214.586 where: short stacking energy: -95.699 Base-Backbone interact. energy: -0.151 local terms energy: -99.947388 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -260.321092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.321092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.321092 (E_RNA) where: Base-Base interactions energy: -160.665 where: short stacking energy: -78.319 Base-Backbone interact. energy: -0.030 local terms energy: -99.625811 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -13.758 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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -219.539606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.539606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.539606 (E_RNA) where: Base-Base interactions energy: -133.341 where: short stacking energy: -54.524 Base-Backbone interact. energy: -0.227 local terms energy: -85.971497 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -8.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -132.634081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.634081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.634081 (E_RNA) where: Base-Base interactions energy: -53.354 where: short stacking energy: -51.111 Base-Backbone interact. energy: -0.319 local terms energy: -78.960373 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -10.685 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: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -122.180286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.180286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.180286 (E_RNA) where: Base-Base interactions energy: -54.832 where: short stacking energy: -25.925 Base-Backbone interact. energy: 0.180 local terms energy: -67.527786 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -388.989773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.989773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.989773 (E_RNA) where: Base-Base interactions energy: -274.239 where: short stacking energy: -106.860 Base-Backbone interact. energy: -0.115 local terms energy: -114.635709 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -372.361239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.361239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.361239 (E_RNA) where: Base-Base interactions energy: -254.713 where: short stacking energy: -101.315 Base-Backbone interact. energy: -0.105 local terms energy: -117.542860 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -341.321085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.321085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.321085 (E_RNA) where: Base-Base interactions energy: -235.832 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.112 local terms energy: -105.377989 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -20.457 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: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -340.138144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.138144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.138144 (E_RNA) where: Base-Base interactions energy: -234.369 where: short stacking energy: -113.255 Base-Backbone interact. energy: -0.122 local terms energy: -105.646410 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -28.306 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: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -325.474656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.474656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.474656 (E_RNA) where: Base-Base interactions energy: -215.957 where: short stacking energy: -92.621 Base-Backbone interact. energy: 0.669 local terms energy: -110.186910 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -17.062 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -266.430646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.430646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.430646 (E_RNA) where: Base-Base interactions energy: -171.584 where: short stacking energy: -86.239 Base-Backbone interact. energy: -0.011 local terms energy: -94.835707 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -309.869883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.869883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.869883 (E_RNA) where: Base-Base interactions energy: -208.417 where: short stacking energy: -88.384 Base-Backbone interact. energy: -0.162 local terms energy: -101.290777 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -14.460 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: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -209.936851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.936851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.936851 (E_RNA) where: Base-Base interactions energy: -113.446 where: short stacking energy: -70.617 Base-Backbone interact. energy: -0.133 local terms energy: -96.357557 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -16.291 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: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -131.057015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.057015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.057015 (E_RNA) where: Base-Base interactions energy: -57.617 where: short stacking energy: -59.717 Base-Backbone interact. energy: -0.462 local terms energy: -72.978305 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -161.680960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.680960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.680960 (E_RNA) where: Base-Base interactions energy: -95.299 where: short stacking energy: -49.622 Base-Backbone interact. energy: 0.138 local terms energy: -66.520120 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -393.300027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.300027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.300027 (E_RNA) where: Base-Base interactions energy: -278.060 where: short stacking energy: -112.570 Base-Backbone interact. energy: 0.023 local terms energy: -115.262435 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -379.149085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.149085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.149085 (E_RNA) where: Base-Base interactions energy: -259.367 where: short stacking energy: -102.479 Base-Backbone interact. energy: -0.445 local terms energy: -119.337778 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -26.983 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: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -343.897679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.897679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.897679 (E_RNA) where: Base-Base interactions energy: -227.622 where: short stacking energy: -102.242 Base-Backbone interact. energy: 0.323 local terms energy: -116.598963 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -31.581 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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -342.345724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.345724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.345724 (E_RNA) where: Base-Base interactions energy: -226.051 where: short stacking energy: -105.400 Base-Backbone interact. energy: -0.693 local terms energy: -115.602607 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -17.028 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -328.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.082386 (E_RNA) where: Base-Base interactions energy: -226.838 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.104 local terms energy: -101.140915 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -273.028865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.028865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.028865 (E_RNA) where: Base-Base interactions energy: -170.402 where: short stacking energy: -80.833 Base-Backbone interact. energy: -0.170 local terms energy: -102.456931 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -325.661018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.661018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.661018 (E_RNA) where: Base-Base interactions energy: -225.291 where: short stacking energy: -97.048 Base-Backbone interact. energy: -0.104 local terms energy: -100.266303 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -18.199 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -208.944746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.944746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.944746 (E_RNA) where: Base-Base interactions energy: -137.839 where: short stacking energy: -55.683 Base-Backbone interact. energy: -0.805 local terms energy: -70.300803 where: bonds (distance) C4'-P energy: -8.987 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -122.826487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.826487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.826487 (E_RNA) where: Base-Base interactions energy: -47.595 where: short stacking energy: -47.595 Base-Backbone interact. energy: -0.106 local terms energy: -75.125337 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -129.130368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.130368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.130368 (E_RNA) where: Base-Base interactions energy: -69.641 where: short stacking energy: -46.225 Base-Backbone interact. energy: -1.392 local terms energy: -58.097627 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -3.956 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: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -386.166513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.166513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.166513 (E_RNA) where: Base-Base interactions energy: -269.967 where: short stacking energy: -109.278 Base-Backbone interact. energy: -0.536 local terms energy: -115.663660 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -380.463998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.463998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.463998 (E_RNA) where: Base-Base interactions energy: -273.792 where: short stacking energy: -112.095 Base-Backbone interact. energy: -0.132 local terms energy: -106.539879 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -356.123034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.123034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.123034 (E_RNA) where: Base-Base interactions energy: -230.900 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.815 local terms energy: -124.408255 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -34.894 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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -335.052356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.052356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.052356 (E_RNA) where: Base-Base interactions energy: -228.413 where: short stacking energy: -93.875 Base-Backbone interact. energy: 1.412 local terms energy: -108.051334 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -329.122051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.122051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.122051 (E_RNA) where: Base-Base interactions energy: -222.554 where: short stacking energy: -101.410 Base-Backbone interact. energy: -0.030 local terms energy: -106.538172 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -29.179 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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -319.035184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.035184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.035184 (E_RNA) where: Base-Base interactions energy: -213.650 where: short stacking energy: -83.201 Base-Backbone interact. energy: -1.119 local terms energy: -104.265795 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -250.713866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.713866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.713866 (E_RNA) where: Base-Base interactions energy: -160.165 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.661 local terms energy: -89.887446 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -18.454 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -237.326304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.326304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.326304 (E_RNA) where: Base-Base interactions energy: -155.300 where: short stacking energy: -75.969 Base-Backbone interact. energy: -0.199 local terms energy: -81.827397 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -12.920 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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -133.318220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.318220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.318220 (E_RNA) where: Base-Base interactions energy: -57.569 where: short stacking energy: -41.577 Base-Backbone interact. energy: 0.101 local terms energy: -75.849908 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -107.232311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.232311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.232311 (E_RNA) where: Base-Base interactions energy: -37.313 where: short stacking energy: -36.997 Base-Backbone interact. energy: 0.229 local terms energy: -70.147896 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: 1.017 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: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -399.860803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.860803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.860803 (E_RNA) where: Base-Base interactions energy: -276.806 where: short stacking energy: -113.241 Base-Backbone interact. energy: -0.205 local terms energy: -122.850009 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -381.827585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.827585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.827585 (E_RNA) where: Base-Base interactions energy: -263.773 where: short stacking energy: -105.299 Base-Backbone interact. energy: -0.423 local terms energy: -117.631549 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -346.520331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.520331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.520331 (E_RNA) where: Base-Base interactions energy: -236.633 where: short stacking energy: -101.687 Base-Backbone interact. energy: -0.448 local terms energy: -109.439606 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -15.687 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: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -335.058563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.058563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.058563 (E_RNA) where: Base-Base interactions energy: -229.306 where: short stacking energy: -93.027 Base-Backbone interact. energy: -0.603 local terms energy: -105.148660 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -326.514394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.514394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.514394 (E_RNA) where: Base-Base interactions energy: -213.673 where: short stacking energy: -94.610 Base-Backbone interact. energy: -0.339 local terms energy: -112.502123 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -15.641 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: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -336.527923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.527923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.527923 (E_RNA) where: Base-Base interactions energy: -222.031 where: short stacking energy: -99.774 Base-Backbone interact. energy: -1.330 local terms energy: -113.166677 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -13.344 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: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -253.680843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.680843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.680843 (E_RNA) where: Base-Base interactions energy: -167.243 where: short stacking energy: -88.331 Base-Backbone interact. energy: -0.026 local terms energy: -86.411065 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -179.991908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.991908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.991908 (E_RNA) where: Base-Base interactions energy: -105.588 where: short stacking energy: -57.110 Base-Backbone interact. energy: -0.046 local terms energy: -74.357446 where: bonds (distance) C4'-P energy: -9.792 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -112.663788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.663788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.663788 (E_RNA) where: Base-Base interactions energy: -38.702 where: short stacking energy: -38.702 Base-Backbone interact. energy: 0.598 local terms energy: -74.560371 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -4.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -115.459524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.459524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.459524 (E_RNA) where: Base-Base interactions energy: -39.324 where: short stacking energy: -37.295 Base-Backbone interact. energy: 0.201 local terms energy: -76.336413 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -9.255 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: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -387.806422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.806422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.806422 (E_RNA) where: Base-Base interactions energy: -264.632 where: short stacking energy: -103.491 Base-Backbone interact. energy: -0.381 local terms energy: -122.793570 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -353.802865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.802865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.802865 (E_RNA) where: Base-Base interactions energy: -240.365 where: short stacking energy: -112.142 Base-Backbone interact. energy: 3.640 local terms energy: -117.077965 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -34.463 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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -376.598935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.598935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.598935 (E_RNA) where: Base-Base interactions energy: -262.872 where: short stacking energy: -99.966 Base-Backbone interact. energy: -0.242 local terms energy: -113.485443 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -26.947 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: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -337.817709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.817709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.817709 (E_RNA) where: Base-Base interactions energy: -219.637 where: short stacking energy: -99.663 Base-Backbone interact. energy: -0.024 local terms energy: -118.156314 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -316.500015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.500015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.500015 (E_RNA) where: Base-Base interactions energy: -221.966 where: short stacking energy: -102.187 Base-Backbone interact. energy: 0.346 local terms energy: -94.879979 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -23.934 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: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -320.754170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.754170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.754170 (E_RNA) where: Base-Base interactions energy: -215.374 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.455 local terms energy: -104.924839 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -23.466 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -257.052370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.052370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.052370 (E_RNA) where: Base-Base interactions energy: -158.859 where: short stacking energy: -88.070 Base-Backbone interact. energy: -0.089 local terms energy: -98.104117 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -12.032 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -175.886721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.886721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.886721 (E_RNA) where: Base-Base interactions energy: -107.054 where: short stacking energy: -43.617 Base-Backbone interact. energy: -1.543 local terms energy: -67.288906 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -111.508392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.508392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.508392 (E_RNA) where: Base-Base interactions energy: -36.689 where: short stacking energy: -36.689 Base-Backbone interact. energy: -0.332 local terms energy: -74.488084 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: 1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -114.048032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.048032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.048032 (E_RNA) where: Base-Base interactions energy: -31.465 where: short stacking energy: -29.618 Base-Backbone interact. energy: -0.441 local terms energy: -82.142320 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: 1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -360.787202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.787202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.787202 (E_RNA) where: Base-Base interactions energy: -245.228 where: short stacking energy: -115.357 Base-Backbone interact. energy: -0.840 local terms energy: -114.719434 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -389.238011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.238011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.238011 (E_RNA) where: Base-Base interactions energy: -271.806 where: short stacking energy: -106.285 Base-Backbone interact. energy: -0.393 local terms energy: -117.038702 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -20.474 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: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -373.382163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.382163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.382163 (E_RNA) where: Base-Base interactions energy: -263.540 where: short stacking energy: -105.637 Base-Backbone interact. energy: -0.469 local terms energy: -109.373652 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -333.116139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.116139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.116139 (E_RNA) where: Base-Base interactions energy: -221.873 where: short stacking energy: -95.097 Base-Backbone interact. energy: 0.247 local terms energy: -111.489846 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -334.928149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.928149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.928149 (E_RNA) where: Base-Base interactions energy: -228.386 where: short stacking energy: -103.428 Base-Backbone interact. energy: -0.097 local terms energy: -106.445474 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -332.907409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.907409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.907409 (E_RNA) where: Base-Base interactions energy: -219.397 where: short stacking energy: -99.847 Base-Backbone interact. energy: -0.116 local terms energy: -113.394541 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -201.600614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.600614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.600614 (E_RNA) where: Base-Base interactions energy: -120.849 where: short stacking energy: -47.642 Base-Backbone interact. energy: -0.426 local terms energy: -80.325787 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -236.116727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.116727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.116727 (E_RNA) where: Base-Base interactions energy: -152.682 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.231 local terms energy: -83.204087 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -147.706349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.706349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.706349 (E_RNA) where: Base-Base interactions energy: -73.599 where: short stacking energy: -55.532 Base-Backbone interact. energy: 0.152 local terms energy: -74.259517 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -0.082 tors. eta vs tors. theta energy: -16.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -116.708673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.708673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.708673 (E_RNA) where: Base-Base interactions energy: -53.208 where: short stacking energy: -33.360 Base-Backbone interact. energy: -0.407 local terms energy: -63.093850 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: 1.455 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: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -340.119571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.119571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.119571 (E_RNA) where: Base-Base interactions energy: -231.652 where: short stacking energy: -103.611 Base-Backbone interact. energy: 0.498 local terms energy: -108.965704 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -24.115 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: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -370.568671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.568671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.568671 (E_RNA) where: Base-Base interactions energy: -250.484 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.347 local terms energy: -119.737454 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -27.042 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: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -378.138653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.138653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.138653 (E_RNA) where: Base-Base interactions energy: -267.494 where: short stacking energy: -104.160 Base-Backbone interact. energy: 0.229 local terms energy: -110.873427 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -349.670579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.670579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.670579 (E_RNA) where: Base-Base interactions energy: -237.493 where: short stacking energy: -111.979 Base-Backbone interact. energy: -0.584 local terms energy: -111.592733 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -16.779 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: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -333.103587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.103587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.103587 (E_RNA) where: Base-Base interactions energy: -217.826 where: short stacking energy: -94.936 Base-Backbone interact. energy: 1.013 local terms energy: -116.291085 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -28.775 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -304.293819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.293819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.293819 (E_RNA) where: Base-Base interactions energy: -204.137 where: short stacking energy: -96.105 Base-Backbone interact. energy: -2.434 local terms energy: -97.722414 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -185.656874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.656874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.656874 (E_RNA) where: Base-Base interactions energy: -102.658 where: short stacking energy: -60.839 Base-Backbone interact. energy: -0.658 local terms energy: -82.340922 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -6.456 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -258.478698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.478698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.478698 (E_RNA) where: Base-Base interactions energy: -163.882 where: short stacking energy: -77.610 Base-Backbone interact. energy: -0.511 local terms energy: -94.085999 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -117.837522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.837522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.837522 (E_RNA) where: Base-Base interactions energy: -52.714 where: short stacking energy: -52.241 Base-Backbone interact. energy: -0.295 local terms energy: -64.828478 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -105.729510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.729510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.729510 (E_RNA) where: Base-Base interactions energy: -40.740 where: short stacking energy: -39.771 Base-Backbone interact. energy: -1.038 local terms energy: -63.951480 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -382.606977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.606977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.606977 (E_RNA) where: Base-Base interactions energy: -263.816 where: short stacking energy: -99.091 Base-Backbone interact. energy: -0.146 local terms energy: -118.644473 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -348.013588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.013588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.013588 (E_RNA) where: Base-Base interactions energy: -238.478 where: short stacking energy: -113.927 Base-Backbone interact. energy: 0.964 local terms energy: -110.499831 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -18.229 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: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -355.829946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.829946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.829946 (E_RNA) where: Base-Base interactions energy: -237.539 where: short stacking energy: -120.121 Base-Backbone interact. energy: -0.592 local terms energy: -117.698956 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -37.181 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -366.020047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.020047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.020047 (E_RNA) where: Base-Base interactions energy: -255.207 where: short stacking energy: -102.850 Base-Backbone interact. energy: -0.414 local terms energy: -110.399594 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -335.564640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.564640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.564640 (E_RNA) where: Base-Base interactions energy: -225.469 where: short stacking energy: -93.609 Base-Backbone interact. energy: -0.149 local terms energy: -109.946357 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -316.618010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.618010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.618010 (E_RNA) where: Base-Base interactions energy: -215.775 where: short stacking energy: -91.178 Base-Backbone interact. energy: -0.090 local terms energy: -100.752727 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -14.786 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: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -253.774875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.774875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.774875 (E_RNA) where: Base-Base interactions energy: -158.587 where: short stacking energy: -80.890 Base-Backbone interact. energy: -0.880 local terms energy: -94.307796 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -205.654185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.654185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.654185 (E_RNA) where: Base-Base interactions energy: -127.543 where: short stacking energy: -73.533 Base-Backbone interact. energy: -0.330 local terms energy: -77.780493 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -121.435208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.435208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.435208 (E_RNA) where: Base-Base interactions energy: -54.193 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.325 local terms energy: -66.917416 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -133.252796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.252796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.252796 (E_RNA) where: Base-Base interactions energy: -60.891 where: short stacking energy: -45.543 Base-Backbone interact. energy: -0.332 local terms energy: -72.029578 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -384.975927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.975927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.975927 (E_RNA) where: Base-Base interactions energy: -262.935 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.858 local terms energy: -121.182495 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -351.334507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.334507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.334507 (E_RNA) where: Base-Base interactions energy: -233.723 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.054 local terms energy: -117.557356 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -366.863480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.863480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.863480 (E_RNA) where: Base-Base interactions energy: -246.863 where: short stacking energy: -123.306 Base-Backbone interact. energy: -0.037 local terms energy: -119.963380 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -367.864447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.864447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.864447 (E_RNA) where: Base-Base interactions energy: -255.730 where: short stacking energy: -105.106 Base-Backbone interact. energy: -0.140 local terms energy: -111.994368 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -336.674620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.674620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.674620 (E_RNA) where: Base-Base interactions energy: -223.580 where: short stacking energy: -98.762 Base-Backbone interact. energy: -0.430 local terms energy: -112.664729 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -18.624 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -277.851969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.851969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.851969 (E_RNA) where: Base-Base interactions energy: -183.844 where: short stacking energy: -101.747 Base-Backbone interact. energy: -0.383 local terms energy: -93.625392 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -317.386864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.386864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.386864 (E_RNA) where: Base-Base interactions energy: -210.934 where: short stacking energy: -95.056 Base-Backbone interact. energy: 1.084 local terms energy: -107.537032 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -187.970956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.970956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.970956 (E_RNA) where: Base-Base interactions energy: -111.121 where: short stacking energy: -57.223 Base-Backbone interact. energy: 0.329 local terms energy: -77.179227 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -137.675792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.675792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.675792 (E_RNA) where: Base-Base interactions energy: -48.644 where: short stacking energy: -45.501 Base-Backbone interact. energy: -0.240 local terms energy: -88.791849 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -120.116695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.116695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.116695 (E_RNA) where: Base-Base interactions energy: -45.214 where: short stacking energy: -42.541 Base-Backbone interact. energy: 0.275 local terms energy: -75.177540 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: 1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -383.278988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.278988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.278988 (E_RNA) where: Base-Base interactions energy: -264.938 where: short stacking energy: -102.484 Base-Backbone interact. energy: 0.108 local terms energy: -118.448234 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -15.389 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: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -346.280540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.280540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.280540 (E_RNA) where: Base-Base interactions energy: -233.347 where: short stacking energy: -108.238 Base-Backbone interact. energy: -0.022 local terms energy: -112.911447 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -363.523899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.523899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.523899 (E_RNA) where: Base-Base interactions energy: -240.045 where: short stacking energy: -99.203 Base-Backbone interact. energy: -0.077 local terms energy: -123.401534 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -19.512 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -336.036675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.036675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.036675 (E_RNA) where: Base-Base interactions energy: -220.975 where: short stacking energy: -103.107 Base-Backbone interact. energy: -0.146 local terms energy: -114.916171 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -323.328902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.328902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.328902 (E_RNA) where: Base-Base interactions energy: -230.879 where: short stacking energy: -94.898 Base-Backbone interact. energy: -0.247 local terms energy: -92.202723 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -24.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -270.316008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.316008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.316008 (E_RNA) where: Base-Base interactions energy: -172.943 where: short stacking energy: -87.043 Base-Backbone interact. energy: -0.043 local terms energy: -97.330379 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -317.950108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.950108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.950108 (E_RNA) where: Base-Base interactions energy: -218.965 where: short stacking energy: -95.156 Base-Backbone interact. energy: 0.075 local terms energy: -99.060843 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -16.710 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -199.300282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.300282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.300282 (E_RNA) where: Base-Base interactions energy: -116.432 where: short stacking energy: -67.470 Base-Backbone interact. energy: -0.129 local terms energy: -82.738754 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -9.167 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: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -131.910715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.910715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.910715 (E_RNA) where: Base-Base interactions energy: -40.471 where: short stacking energy: -34.016 Base-Backbone interact. energy: -1.001 local terms energy: -90.438760 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -115.588940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.588940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.588940 (E_RNA) where: Base-Base interactions energy: -36.609 where: short stacking energy: -33.585 Base-Backbone interact. energy: -1.604 local terms energy: -77.375674 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -382.995772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.995772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.995772 (E_RNA) where: Base-Base interactions energy: -261.831 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.419 local terms energy: -120.745445 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -386.513524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.513524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.513524 (E_RNA) where: Base-Base interactions energy: -269.854 where: short stacking energy: -109.792 Base-Backbone interact. energy: -0.517 local terms energy: -116.142426 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -346.206442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.206442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.206442 (E_RNA) where: Base-Base interactions energy: -241.225 where: short stacking energy: -106.346 Base-Backbone interact. energy: -0.750 local terms energy: -104.231430 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -11.754 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: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -340.968022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.968022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.968022 (E_RNA) where: Base-Base interactions energy: -226.996 where: short stacking energy: -104.451 Base-Backbone interact. energy: -0.401 local terms energy: -113.571150 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -326.172621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.172621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.172621 (E_RNA) where: Base-Base interactions energy: -223.170 where: short stacking energy: -94.858 Base-Backbone interact. energy: -0.011 local terms energy: -102.992153 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -311.963680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.963680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.963680 (E_RNA) where: Base-Base interactions energy: -215.608 where: short stacking energy: -93.782 Base-Backbone interact. energy: -0.146 local terms energy: -96.209122 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -20.594 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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -249.209798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.209798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.209798 (E_RNA) where: Base-Base interactions energy: -156.157 where: short stacking energy: -71.092 Base-Backbone interact. energy: -0.790 local terms energy: -92.262839 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -13.280 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -196.493129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.493129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.493129 (E_RNA) where: Base-Base interactions energy: -111.612 where: short stacking energy: -53.144 Base-Backbone interact. energy: -0.405 local terms energy: -84.476983 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -11.146 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: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -119.888509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.888509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.888509 (E_RNA) where: Base-Base interactions energy: -43.024 where: short stacking energy: -30.478 Base-Backbone interact. energy: 1.231 local terms energy: -78.094842 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -125.701162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.701162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.701162 (E_RNA) where: Base-Base interactions energy: -58.217 where: short stacking energy: -34.723 Base-Backbone interact. energy: 0.002 local terms energy: -67.486338 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -382.493430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.493430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.493430 (E_RNA) where: Base-Base interactions energy: -268.560 where: short stacking energy: -108.880 Base-Backbone interact. energy: -0.227 local terms energy: -113.706086 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -382.995770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.995770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.995770 (E_RNA) where: Base-Base interactions energy: -260.031 where: short stacking energy: -102.249 Base-Backbone interact. energy: -0.331 local terms energy: -122.634537 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -15.365 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: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -349.101750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.101750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.101750 (E_RNA) where: Base-Base interactions energy: -242.993 where: short stacking energy: -107.400 Base-Backbone interact. energy: -0.674 local terms energy: -105.434800 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -341.037042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.037042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.037042 (E_RNA) where: Base-Base interactions energy: -234.117 where: short stacking energy: -95.727 Base-Backbone interact. energy: 1.811 local terms energy: -108.731637 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -326.999195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.999195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.999195 (E_RNA) where: Base-Base interactions energy: -219.469 where: short stacking energy: -96.472 Base-Backbone interact. energy: -0.362 local terms energy: -107.167895 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -313.036089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.036089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.036089 (E_RNA) where: Base-Base interactions energy: -211.635 where: short stacking energy: -90.125 Base-Backbone interact. energy: -0.328 local terms energy: -101.073141 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -16.231 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: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -240.248992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.248992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.248992 (E_RNA) where: Base-Base interactions energy: -156.674 where: short stacking energy: -79.971 Base-Backbone interact. energy: -0.437 local terms energy: -83.137987 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -15.030 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -118.073206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.073206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.073206 (E_RNA) where: Base-Base interactions energy: -44.544 where: short stacking energy: -30.658 Base-Backbone interact. energy: -0.260 local terms energy: -73.269086 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -122.965146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.965146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.965146 (E_RNA) where: Base-Base interactions energy: -52.520 where: short stacking energy: -41.802 Base-Backbone interact. energy: 1.622 local terms energy: -72.067052 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -107.492216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.492216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.492216 (E_RNA) where: Base-Base interactions energy: -50.406 where: short stacking energy: -25.362 Base-Backbone interact. energy: 0.277 local terms energy: -57.363077 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: 2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -397.420355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.420355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.420355 (E_RNA) where: Base-Base interactions energy: -269.796 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.006 local terms energy: -127.617947 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -20.955 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -349.728276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.728276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.728276 (E_RNA) where: Base-Base interactions energy: -235.776 where: short stacking energy: -106.167 Base-Backbone interact. energy: -0.652 local terms energy: -113.300221 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -379.023024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.023024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.023024 (E_RNA) where: Base-Base interactions energy: -260.859 where: short stacking energy: -104.573 Base-Backbone interact. energy: 1.806 local terms energy: -119.970646 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -31.187 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: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -336.306208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.306208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.306208 (E_RNA) where: Base-Base interactions energy: -237.436 where: short stacking energy: -104.737 Base-Backbone interact. energy: 0.589 local terms energy: -99.459275 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -28.084 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: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -352.550560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.550560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.550560 (E_RNA) where: Base-Base interactions energy: -238.716 where: short stacking energy: -108.048 Base-Backbone interact. energy: -0.290 local terms energy: -113.543842 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -16.945 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: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -306.612616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.612616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.612616 (E_RNA) where: Base-Base interactions energy: -218.389 where: short stacking energy: -93.641 Base-Backbone interact. energy: -0.077 local terms energy: -88.146706 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -10.916 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: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -269.714649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.714649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.714649 (E_RNA) where: Base-Base interactions energy: -165.433 where: short stacking energy: -82.436 Base-Backbone interact. energy: -0.640 local terms energy: -103.641374 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -130.467707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.467707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.467707 (E_RNA) where: Base-Base interactions energy: -52.345 where: short stacking energy: -51.610 Base-Backbone interact. energy: -0.402 local terms energy: -77.720354 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -119.171025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.171025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.171025 (E_RNA) where: Base-Base interactions energy: -47.804 where: short stacking energy: -45.615 Base-Backbone interact. energy: -0.172 local terms energy: -71.194671 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -6.235 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: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -109.996089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.996089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.996089 (E_RNA) where: Base-Base interactions energy: -52.580 where: short stacking energy: -35.003 Base-Backbone interact. energy: -0.374 local terms energy: -57.042383 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: 2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -381.412086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.412086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.412086 (E_RNA) where: Base-Base interactions energy: -261.887 where: short stacking energy: -99.189 Base-Backbone interact. energy: -0.255 local terms energy: -119.269797 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -350.318666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.318666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.318666 (E_RNA) where: Base-Base interactions energy: -230.846 where: short stacking energy: -105.756 Base-Backbone interact. energy: -0.249 local terms energy: -119.223406 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -375.102962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.102962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.102962 (E_RNA) where: Base-Base interactions energy: -266.692 where: short stacking energy: -102.016 Base-Backbone interact. energy: -0.568 local terms energy: -107.842638 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -347.369189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.369189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.369189 (E_RNA) where: Base-Base interactions energy: -230.999 where: short stacking energy: -108.744 Base-Backbone interact. energy: -0.044 local terms energy: -116.325368 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -30.605 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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -308.936269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.936269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.936269 (E_RNA) where: Base-Base interactions energy: -213.449 where: short stacking energy: -87.567 Base-Backbone interact. energy: -0.279 local terms energy: -95.208579 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -328.377104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.377104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.377104 (E_RNA) where: Base-Base interactions energy: -222.971 where: short stacking energy: -90.768 Base-Backbone interact. energy: -0.165 local terms energy: -105.241742 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -250.058436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.058436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.058436 (E_RNA) where: Base-Base interactions energy: -161.217 where: short stacking energy: -79.046 Base-Backbone interact. energy: -0.338 local terms energy: -88.503660 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -116.044646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.044646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.044646 (E_RNA) where: Base-Base interactions energy: -41.964 where: short stacking energy: -41.964 Base-Backbone interact. energy: -0.354 local terms energy: -73.726784 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -0.525 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: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -123.539121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.539121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.539121 (E_RNA) where: Base-Base interactions energy: -54.135 where: short stacking energy: -42.940 Base-Backbone interact. energy: -0.153 local terms energy: -69.251324 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -10.241 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -112.151266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.151266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.151266 (E_RNA) where: Base-Base interactions energy: -43.145 where: short stacking energy: -42.413 Base-Backbone interact. energy: -0.339 local terms energy: -68.667043 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -3.659 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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -374.163545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.163545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.163545 (E_RNA) where: Base-Base interactions energy: -255.740 where: short stacking energy: -112.583 Base-Backbone interact. energy: -0.407 local terms energy: -118.016385 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -384.441546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.441546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.441546 (E_RNA) where: Base-Base interactions energy: -269.213 where: short stacking energy: -104.113 Base-Backbone interact. energy: -0.361 local terms energy: -114.867503 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -357.557737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.557737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.557737 (E_RNA) where: Base-Base interactions energy: -239.996 where: short stacking energy: -108.505 Base-Backbone interact. energy: -2.394 local terms energy: -115.167597 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -18.337 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: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -336.228251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.228251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.228251 (E_RNA) where: Base-Base interactions energy: -228.264 where: short stacking energy: -100.216 Base-Backbone interact. energy: -0.215 local terms energy: -107.749769 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -16.066 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: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -305.774893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.774893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.774893 (E_RNA) where: Base-Base interactions energy: -202.829 where: short stacking energy: -84.729 Base-Backbone interact. energy: -0.316 local terms energy: -102.629977 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -332.971803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.971803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.971803 (E_RNA) where: Base-Base interactions energy: -239.922 where: short stacking energy: -112.793 Base-Backbone interact. energy: 3.321 local terms energy: -96.370311 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -270.785332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.785332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.785332 (E_RNA) where: Base-Base interactions energy: -173.033 where: short stacking energy: -89.648 Base-Backbone interact. energy: -1.547 local terms energy: -96.205574 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -19.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -160.844794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.844794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.844794 (E_RNA) where: Base-Base interactions energy: -79.913 where: short stacking energy: -56.147 Base-Backbone interact. energy: -0.020 local terms energy: -80.911775 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -111.312882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.312882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.312882 (E_RNA) where: Base-Base interactions energy: -39.589 where: short stacking energy: -31.183 Base-Backbone interact. energy: -1.058 local terms energy: -70.666069 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: 1.394 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -118.919664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.919664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.919664 (E_RNA) where: Base-Base interactions energy: -38.396 where: short stacking energy: -35.598 Base-Backbone interact. energy: 0.287 local terms energy: -80.810707 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -388.969231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.969231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.969231 (E_RNA) where: Base-Base interactions energy: -268.694 where: short stacking energy: -103.909 Base-Backbone interact. energy: -1.511 local terms energy: -118.763894 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -30.884 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: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -372.932389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.932389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.932389 (E_RNA) where: Base-Base interactions energy: -259.666 where: short stacking energy: -106.600 Base-Backbone interact. energy: -0.512 local terms energy: -112.754200 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -27.331 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: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -354.417310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.417310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.417310 (E_RNA) where: Base-Base interactions energy: -234.795 where: short stacking energy: -113.198 Base-Backbone interact. energy: -0.070 local terms energy: -119.552142 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -32.831 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: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -361.650909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.650909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.650909 (E_RNA) where: Base-Base interactions energy: -247.132 where: short stacking energy: -116.439 Base-Backbone interact. energy: -0.885 local terms energy: -113.633660 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -333.984233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.984233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.984233 (E_RNA) where: Base-Base interactions energy: -218.966 where: short stacking energy: -93.504 Base-Backbone interact. energy: -0.217 local terms energy: -114.801059 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -316.844109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.844109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.844109 (E_RNA) where: Base-Base interactions energy: -209.125 where: short stacking energy: -91.303 Base-Backbone interact. energy: -0.302 local terms energy: -107.416694 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -27.783 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: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -252.432631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.432631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.432631 (E_RNA) where: Base-Base interactions energy: -155.961 where: short stacking energy: -77.101 Base-Backbone interact. energy: -0.060 local terms energy: -96.411708 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -19.263 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: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -148.068518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.068518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.068518 (E_RNA) where: Base-Base interactions energy: -69.381 where: short stacking energy: -51.645 Base-Backbone interact. energy: 0.846 local terms energy: -79.533012 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -7.571 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: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -113.618547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.618547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.618547 (E_RNA) where: Base-Base interactions energy: -33.230 where: short stacking energy: -28.549 Base-Backbone interact. energy: -0.312 local terms energy: -80.075955 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: 1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -119.752929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.752929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.752929 (E_RNA) where: Base-Base interactions energy: -52.835 where: short stacking energy: -50.686 Base-Backbone interact. energy: -0.308 local terms energy: -66.610137 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -3.079 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: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -383.943722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.943722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.943722 (E_RNA) where: Base-Base interactions energy: -270.473 where: short stacking energy: -111.427 Base-Backbone interact. energy: -0.132 local terms energy: -113.338446 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -370.820319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.820319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.820319 (E_RNA) where: Base-Base interactions energy: -253.917 where: short stacking energy: -109.587 Base-Backbone interact. energy: -0.347 local terms energy: -116.556339 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -13.360 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: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -338.049513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.049513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.049513 (E_RNA) where: Base-Base interactions energy: -236.660 where: short stacking energy: -104.657 Base-Backbone interact. energy: -0.379 local terms energy: -101.010967 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -346.353203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.353203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.353203 (E_RNA) where: Base-Base interactions energy: -240.615 where: short stacking energy: -104.756 Base-Backbone interact. energy: 0.673 local terms energy: -106.411428 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -343.395141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.395141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.395141 (E_RNA) where: Base-Base interactions energy: -231.746 where: short stacking energy: -106.949 Base-Backbone interact. energy: -0.057 local terms energy: -111.592129 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -30.907 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -313.888326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.888326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.888326 (E_RNA) where: Base-Base interactions energy: -203.164 where: short stacking energy: -90.189 Base-Backbone interact. energy: -0.177 local terms energy: -110.547949 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -247.639213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.639213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.639213 (E_RNA) where: Base-Base interactions energy: -150.734 where: short stacking energy: -75.740 Base-Backbone interact. energy: -0.322 local terms energy: -96.582763 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -17.429 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: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -120.901776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.901776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.901776 (E_RNA) where: Base-Base interactions energy: -45.643 where: short stacking energy: -45.643 Base-Backbone interact. energy: -0.402 local terms energy: -74.857057 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -10.420 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: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -120.700824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.700824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.700824 (E_RNA) where: Base-Base interactions energy: -55.594 where: short stacking energy: -45.403 Base-Backbone interact. energy: 3.553 local terms energy: -68.659600 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -116.605540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.605540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.605540 (E_RNA) where: Base-Base interactions energy: -42.069 where: short stacking energy: -40.937 Base-Backbone interact. energy: -0.412 local terms energy: -74.124751 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -382.343263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.343263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.343263 (E_RNA) where: Base-Base interactions energy: -271.258 where: short stacking energy: -108.960 Base-Backbone interact. energy: -1.060 local terms energy: -110.025311 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -28.108 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: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -382.134790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.134790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.134790 (E_RNA) where: Base-Base interactions energy: -263.329 where: short stacking energy: -108.555 Base-Backbone interact. energy: -0.942 local terms energy: -117.864558 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -363.354369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.354369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.354369 (E_RNA) where: Base-Base interactions energy: -247.277 where: short stacking energy: -113.675 Base-Backbone interact. energy: -0.052 local terms energy: -116.025334 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -332.891313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.891313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.891313 (E_RNA) where: Base-Base interactions energy: -230.518 where: short stacking energy: -96.356 Base-Backbone interact. energy: 0.805 local terms energy: -103.178011 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -323.403121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.403121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.403121 (E_RNA) where: Base-Base interactions energy: -225.346 where: short stacking energy: -91.311 Base-Backbone interact. energy: -0.285 local terms energy: -97.771297 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -325.960109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.960109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.960109 (E_RNA) where: Base-Base interactions energy: -218.630 where: short stacking energy: -90.996 Base-Backbone interact. energy: -0.301 local terms energy: -107.028798 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -261.023924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.023924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.023924 (E_RNA) where: Base-Base interactions energy: -175.767 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.825 local terms energy: -84.431951 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -137.084766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.084766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.084766 (E_RNA) where: Base-Base interactions energy: -47.935 where: short stacking energy: -36.117 Base-Backbone interact. energy: -0.656 local terms energy: -88.494731 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -119.182147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.182147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.182147 (E_RNA) where: Base-Base interactions energy: -41.913 where: short stacking energy: -41.913 Base-Backbone interact. energy: 0.498 local terms energy: -77.766597 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -124.812637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.812637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.812637 (E_RNA) where: Base-Base interactions energy: -53.372 where: short stacking energy: -36.428 Base-Backbone interact. energy: -0.298 local terms energy: -71.142222 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -378.784299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.784299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.784299 (E_RNA) where: Base-Base interactions energy: -254.637 where: short stacking energy: -103.518 Base-Backbone interact. energy: -0.616 local terms energy: -123.531153 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -380.207492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.207492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.207492 (E_RNA) where: Base-Base interactions energy: -268.557 where: short stacking energy: -106.533 Base-Backbone interact. energy: -0.619 local terms energy: -111.030920 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -15.882 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: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -375.116647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.116647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.116647 (E_RNA) where: Base-Base interactions energy: -245.279 where: short stacking energy: -115.368 Base-Backbone interact. energy: -0.094 local terms energy: -129.743058 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -34.972 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: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -328.370000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.370000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.370000 (E_RNA) where: Base-Base interactions energy: -225.815 where: short stacking energy: -100.724 Base-Backbone interact. energy: -0.304 local terms energy: -102.251895 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -26.966 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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -320.144285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.144285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.144285 (E_RNA) where: Base-Base interactions energy: -221.139 where: short stacking energy: -95.815 Base-Backbone interact. energy: 1.804 local terms energy: -100.810086 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -340.856181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.856181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.856181 (E_RNA) where: Base-Base interactions energy: -224.215 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.021 local terms energy: -116.620159 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -274.267363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.267363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.267363 (E_RNA) where: Base-Base interactions energy: -155.690 where: short stacking energy: -84.408 Base-Backbone interact. energy: -0.085 local terms energy: -118.491937 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -27.332 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: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -132.494391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.494391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.494391 (E_RNA) where: Base-Base interactions energy: -56.511 where: short stacking energy: -51.117 Base-Backbone interact. energy: -0.052 local terms energy: -75.931164 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -6.413 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: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -138.145907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.145907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.145907 (E_RNA) where: Base-Base interactions energy: -53.556 where: short stacking energy: -52.928 Base-Backbone interact. energy: -0.974 local terms energy: -83.615801 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -5.920 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: 447 Temperature: 1.350000 Total energy: -104.881409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.881409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.881409 (E_RNA) where: Base-Base interactions energy: -30.960 where: short stacking energy: -26.491 Base-Backbone interact. energy: -0.637 local terms energy: -73.284551 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: 5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -389.128548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.128548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.128548 (E_RNA) where: Base-Base interactions energy: -274.399 where: short stacking energy: -111.675 Base-Backbone interact. energy: -0.515 local terms energy: -114.214135 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -376.477048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.477048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.477048 (E_RNA) where: Base-Base interactions energy: -262.750 where: short stacking energy: -117.538 Base-Backbone interact. energy: -0.106 local terms energy: -113.620513 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -327.529355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.529355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.529355 (E_RNA) where: Base-Base interactions energy: -215.788 where: short stacking energy: -99.237 Base-Backbone interact. energy: -0.036 local terms energy: -111.705544 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -353.369158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.369158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.369158 (E_RNA) where: Base-Base interactions energy: -240.473 where: short stacking energy: -99.959 Base-Backbone interact. energy: -0.331 local terms energy: -112.565791 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -338.136583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.136583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.136583 (E_RNA) where: Base-Base interactions energy: -234.673 where: short stacking energy: -104.905 Base-Backbone interact. energy: -0.283 local terms energy: -103.179914 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -327.922516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.922516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.922516 (E_RNA) where: Base-Base interactions energy: -221.028 where: short stacking energy: -90.578 Base-Backbone interact. energy: -0.008 local terms energy: -106.886676 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -263.430235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.430235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.430235 (E_RNA) where: Base-Base interactions energy: -171.197 where: short stacking energy: -83.182 Base-Backbone interact. energy: -0.056 local terms energy: -92.176843 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -17.480 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: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -119.094893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.094893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.094893 (E_RNA) where: Base-Base interactions energy: -38.654 where: short stacking energy: -31.006 Base-Backbone interact. energy: -1.256 local terms energy: -79.185208 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -141.004898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.004898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.004898 (E_RNA) where: Base-Base interactions energy: -72.579 where: short stacking energy: -46.117 Base-Backbone interact. energy: -0.299 local terms energy: -68.127357 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -122.027238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.027238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.027238 (E_RNA) where: Base-Base interactions energy: -56.005 where: short stacking energy: -55.328 Base-Backbone interact. energy: -0.631 local terms energy: -65.391733 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -5.432 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: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -386.294150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.294150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.294150 (E_RNA) where: Base-Base interactions energy: -262.014 where: short stacking energy: -101.382 Base-Backbone interact. energy: -0.395 local terms energy: -123.885950 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -32.581 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: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -386.654502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.654502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.654502 (E_RNA) where: Base-Base interactions energy: -265.858 where: short stacking energy: -109.917 Base-Backbone interact. energy: -0.628 local terms energy: -120.169186 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -349.684342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.684342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.684342 (E_RNA) where: Base-Base interactions energy: -232.588 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.075 local terms energy: -117.021156 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -31.531 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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -351.863971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.863971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.863971 (E_RNA) where: Base-Base interactions energy: -243.885 where: short stacking energy: -102.656 Base-Backbone interact. energy: -1.008 local terms energy: -106.970811 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -16.427 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: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -327.149152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.149152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.149152 (E_RNA) where: Base-Base interactions energy: -215.601 where: short stacking energy: -93.421 Base-Backbone interact. energy: -0.737 local terms energy: -110.810700 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -303.642996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.642996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.642996 (E_RNA) where: Base-Base interactions energy: -216.660 where: short stacking energy: -78.691 Base-Backbone interact. energy: -0.357 local terms energy: -86.626051 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -269.233229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.233229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.233229 (E_RNA) where: Base-Base interactions energy: -165.095 where: short stacking energy: -86.709 Base-Backbone interact. energy: -0.024 local terms energy: -104.114590 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -160.820496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.820496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.820496 (E_RNA) where: Base-Base interactions energy: -85.609 where: short stacking energy: -47.136 Base-Backbone interact. energy: -1.056 local terms energy: -74.155294 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -111.365371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.365371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.365371 (E_RNA) where: Base-Base interactions energy: -29.820 where: short stacking energy: -24.975 Base-Backbone interact. energy: 0.726 local terms energy: -82.271741 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -14.442 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: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -123.154502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.154502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.154502 (E_RNA) where: Base-Base interactions energy: -44.965 where: short stacking energy: -40.021 Base-Backbone interact. energy: -0.034 local terms energy: -78.155449 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -384.993600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.993600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.993600 (E_RNA) where: Base-Base interactions energy: -270.799 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.253 local terms energy: -113.941889 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -369.459463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.459463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.459463 (E_RNA) where: Base-Base interactions energy: -256.015 where: short stacking energy: -98.575 Base-Backbone interact. energy: -0.697 local terms energy: -112.747669 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -344.894438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.894438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.894438 (E_RNA) where: Base-Base interactions energy: -233.224 where: short stacking energy: -108.410 Base-Backbone interact. energy: -0.264 local terms energy: -111.406095 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -362.860289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.860289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.860289 (E_RNA) where: Base-Base interactions energy: -251.335 where: short stacking energy: -110.684 Base-Backbone interact. energy: -0.087 local terms energy: -111.437683 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -344.881828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.881828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.881828 (E_RNA) where: Base-Base interactions energy: -234.207 where: short stacking energy: -96.321 Base-Backbone interact. energy: -2.881 local terms energy: -107.794094 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -301.525477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.525477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.525477 (E_RNA) where: Base-Base interactions energy: -207.445 where: short stacking energy: -84.709 Base-Backbone interact. energy: -0.755 local terms energy: -93.325768 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -257.565474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.565474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.565474 (E_RNA) where: Base-Base interactions energy: -166.789 where: short stacking energy: -89.530 Base-Backbone interact. energy: -0.320 local terms energy: -90.456115 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -152.388813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.388813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.388813 (E_RNA) where: Base-Base interactions energy: -84.537 where: short stacking energy: -42.559 Base-Backbone interact. energy: -0.311 local terms energy: -67.541309 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -135.774537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.774537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.774537 (E_RNA) where: Base-Base interactions energy: -72.628 where: short stacking energy: -47.071 Base-Backbone interact. energy: -0.280 local terms energy: -62.866655 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -3.165 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: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -116.398408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.398408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.398408 (E_RNA) where: Base-Base interactions energy: -52.424 where: short stacking energy: -47.412 Base-Backbone interact. energy: -0.472 local terms energy: -63.502757 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -368.804240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.804240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.804240 (E_RNA) where: Base-Base interactions energy: -254.638 where: short stacking energy: -101.271 Base-Backbone interact. energy: -0.604 local terms energy: -113.561798 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -14.362 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: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -378.307920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.307920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.307920 (E_RNA) where: Base-Base interactions energy: -265.117 where: short stacking energy: -109.880 Base-Backbone interact. energy: -0.265 local terms energy: -112.925970 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -30.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -354.417001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.417001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.417001 (E_RNA) where: Base-Base interactions energy: -245.851 where: short stacking energy: -111.105 Base-Backbone interact. energy: -0.149 local terms energy: -108.417208 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -355.089934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.089934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.089934 (E_RNA) where: Base-Base interactions energy: -240.038 where: short stacking energy: -107.651 Base-Backbone interact. energy: -0.324 local terms energy: -114.728227 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -30.258 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -349.494900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.494900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.494900 (E_RNA) where: Base-Base interactions energy: -231.254 where: short stacking energy: -114.568 Base-Backbone interact. energy: -0.182 local terms energy: -118.059380 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -284.830203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.830203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.830203 (E_RNA) where: Base-Base interactions energy: -183.238 where: short stacking energy: -90.910 Base-Backbone interact. energy: -0.266 local terms energy: -101.326217 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -302.616419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.616419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.616419 (E_RNA) where: Base-Base interactions energy: -206.550 where: short stacking energy: -79.905 Base-Backbone interact. energy: -0.595 local terms energy: -95.471932 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -14.116 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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -127.347902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.347902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.347902 (E_RNA) where: Base-Base interactions energy: -49.075 where: short stacking energy: -41.636 Base-Backbone interact. energy: -0.369 local terms energy: -77.903980 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -125.274439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.274439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.274439 (E_RNA) where: Base-Base interactions energy: -57.391 where: short stacking energy: -54.347 Base-Backbone interact. energy: 1.516 local terms energy: -69.398610 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -98.383702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.383702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.383702 (E_RNA) where: Base-Base interactions energy: -44.332 where: short stacking energy: -26.808 Base-Backbone interact. energy: -0.136 local terms energy: -53.916219 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -388.137233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.137233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137233 (E_RNA) where: Base-Base interactions energy: -270.033 where: short stacking energy: -109.671 Base-Backbone interact. energy: -0.716 local terms energy: -117.388042 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -20.895 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: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -372.435313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.435313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.435313 (E_RNA) where: Base-Base interactions energy: -255.932 where: short stacking energy: -101.541 Base-Backbone interact. energy: -0.385 local terms energy: -116.119141 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -340.980936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.980936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.980936 (E_RNA) where: Base-Base interactions energy: -228.098 where: short stacking energy: -109.997 Base-Backbone interact. energy: -0.066 local terms energy: -112.816297 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -15.969 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: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -345.040089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.040089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.040089 (E_RNA) where: Base-Base interactions energy: -237.077 where: short stacking energy: -112.603 Base-Backbone interact. energy: -0.439 local terms energy: -107.524145 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -27.646 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: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -271.827522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.827522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.827522 (E_RNA) where: Base-Base interactions energy: -170.189 where: short stacking energy: -87.754 Base-Backbone interact. energy: -0.097 local terms energy: -101.541358 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -328.472575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.472575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.472575 (E_RNA) where: Base-Base interactions energy: -221.513 where: short stacking energy: -97.494 Base-Backbone interact. energy: -0.446 local terms energy: -106.513857 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -29.728 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: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -293.867627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.867627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.867627 (E_RNA) where: Base-Base interactions energy: -211.481 where: short stacking energy: -80.284 Base-Backbone interact. energy: -0.413 local terms energy: -81.974235 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -140.419723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.419723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.419723 (E_RNA) where: Base-Base interactions energy: -57.765 where: short stacking energy: -38.202 Base-Backbone interact. energy: 0.175 local terms energy: -82.829282 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -126.909474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.909474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.909474 (E_RNA) where: Base-Base interactions energy: -45.811 where: short stacking energy: -40.521 Base-Backbone interact. energy: -0.246 local terms energy: -80.852729 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -12.456 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: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -124.891609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.891609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.891609 (E_RNA) where: Base-Base interactions energy: -45.459 where: short stacking energy: -39.265 Base-Backbone interact. energy: 0.041 local terms energy: -79.473447 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -12.840 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: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -389.797278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.797278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.797278 (E_RNA) where: Base-Base interactions energy: -266.322 where: short stacking energy: -108.338 Base-Backbone interact. energy: -1.110 local terms energy: -122.364686 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -31.307 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: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -373.632357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.632357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.632357 (E_RNA) where: Base-Base interactions energy: -257.304 where: short stacking energy: -108.346 Base-Backbone interact. energy: -0.423 local terms energy: -115.904588 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -16.335 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: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -344.658566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.658566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.658566 (E_RNA) where: Base-Base interactions energy: -227.311 where: short stacking energy: -108.187 Base-Backbone interact. energy: -0.183 local terms energy: -117.164309 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -30.499 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: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -350.336823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.336823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.336823 (E_RNA) where: Base-Base interactions energy: -228.615 where: short stacking energy: -103.741 Base-Backbone interact. energy: -0.059 local terms energy: -121.662241 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -31.935 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: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -275.013806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.013806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.013806 (E_RNA) where: Base-Base interactions energy: -175.739 where: short stacking energy: -89.089 Base-Backbone interact. energy: -1.063 local terms energy: -98.211370 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -22.576 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: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -334.760821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.760821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.760821 (E_RNA) where: Base-Base interactions energy: -231.235 where: short stacking energy: -103.376 Base-Backbone interact. energy: 1.007 local terms energy: -104.532261 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -322.752764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.752764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.752764 (E_RNA) where: Base-Base interactions energy: -211.785 where: short stacking energy: -95.730 Base-Backbone interact. energy: -0.215 local terms energy: -110.752660 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -169.561380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.561380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.561380 (E_RNA) where: Base-Base interactions energy: -83.549 where: short stacking energy: -65.212 Base-Backbone interact. energy: -0.076 local terms energy: -85.936559 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -15.211 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -116.059836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.059836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.059836 (E_RNA) where: Base-Base interactions energy: -44.111 where: short stacking energy: -41.710 Base-Backbone interact. energy: -0.385 local terms energy: -71.563716 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -8.088 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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -112.557860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.557860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.557860 (E_RNA) where: Base-Base interactions energy: -44.584 where: short stacking energy: -44.584 Base-Backbone interact. energy: 1.127 local terms energy: -69.100797 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -1.789 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: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -388.362607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.362607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.362607 (E_RNA) where: Base-Base interactions energy: -264.970 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.561 local terms energy: -122.831885 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -368.097011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.097011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.097011 (E_RNA) where: Base-Base interactions energy: -260.382 where: short stacking energy: -104.479 Base-Backbone interact. energy: -0.640 local terms energy: -107.075034 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -16.942 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: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -349.086672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.086672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.086672 (E_RNA) where: Base-Base interactions energy: -226.516 where: short stacking energy: -104.058 Base-Backbone interact. energy: -0.079 local terms energy: -122.491990 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -32.185 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: 454 Temperature: 1.050000 Total energy: -331.895831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.895831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.895831 (E_RNA) where: Base-Base interactions energy: -225.104 where: short stacking energy: -99.289 Base-Backbone interact. energy: -0.156 local terms energy: -106.635770 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -24.059 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: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -338.215581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.215581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.215581 (E_RNA) where: Base-Base interactions energy: -228.896 where: short stacking energy: -111.876 Base-Backbone interact. energy: 0.250 local terms energy: -109.569156 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -271.381410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.381410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.381410 (E_RNA) where: Base-Base interactions energy: -172.418 where: short stacking energy: -90.120 Base-Backbone interact. energy: -0.459 local terms energy: -98.504558 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -22.102 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: 454 Temperature: 1.200000 Total energy: -306.671467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.671467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.671467 (E_RNA) where: Base-Base interactions energy: -209.198 where: short stacking energy: -87.846 Base-Backbone interact. energy: -0.259 local terms energy: -97.214822 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -126.388094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.388094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.388094 (E_RNA) where: Base-Base interactions energy: -54.147 where: short stacking energy: -49.716 Base-Backbone interact. energy: -0.484 local terms energy: -71.757095 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -132.286614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.286614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.286614 (E_RNA) where: Base-Base interactions energy: -53.093 where: short stacking energy: -52.475 Base-Backbone interact. energy: -0.321 local terms energy: -78.873176 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -124.938007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.938007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.938007 (E_RNA) where: Base-Base interactions energy: -45.709 where: short stacking energy: -35.579 Base-Backbone interact. energy: -0.475 local terms energy: -78.753552 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -389.529253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.529253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.529253 (E_RNA) where: Base-Base interactions energy: -267.262 where: short stacking energy: -101.906 Base-Backbone interact. energy: -0.967 local terms energy: -121.300230 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -29.836 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: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -370.004715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.004715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.004715 (E_RNA) where: Base-Base interactions energy: -255.720 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.153 local terms energy: -114.131592 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -357.289369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.289369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.289369 (E_RNA) where: Base-Base interactions energy: -243.920 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.775 local terms energy: -112.594773 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -334.156381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.156381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.156381 (E_RNA) where: Base-Base interactions energy: -220.615 where: short stacking energy: -95.343 Base-Backbone interact. energy: 0.253 local terms energy: -113.794719 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -18.851 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: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -341.106027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.106027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.106027 (E_RNA) where: Base-Base interactions energy: -234.180 where: short stacking energy: -104.191 Base-Backbone interact. energy: 0.283 local terms energy: -107.208505 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -14.362 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: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -305.401550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.401550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.401550 (E_RNA) where: Base-Base interactions energy: -212.614 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.524 local terms energy: -92.264042 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -15.466 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: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -257.900935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.900935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.900935 (E_RNA) where: Base-Base interactions energy: -163.088 where: short stacking energy: -85.638 Base-Backbone interact. energy: -0.253 local terms energy: -94.559329 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -21.032 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -127.007587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.007587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.007587 (E_RNA) where: Base-Base interactions energy: -65.864 where: short stacking energy: -47.969 Base-Backbone interact. energy: -0.634 local terms energy: -60.509038 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -129.452209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.452209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.452209 (E_RNA) where: Base-Base interactions energy: -55.692 where: short stacking energy: -44.725 Base-Backbone interact. energy: -0.227 local terms energy: -73.532864 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -125.146991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.146991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.146991 (E_RNA) where: Base-Base interactions energy: -53.519 where: short stacking energy: -42.824 Base-Backbone interact. energy: -0.344 local terms energy: -71.283702 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -8.285 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: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -380.729931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.729931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.729931 (E_RNA) where: Base-Base interactions energy: -261.784 where: short stacking energy: -105.687 Base-Backbone interact. energy: -0.474 local terms energy: -118.471382 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -29.787 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: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -378.606057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.606057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.606057 (E_RNA) where: Base-Base interactions energy: -258.058 where: short stacking energy: -98.475 Base-Backbone interact. energy: -0.564 local terms energy: -119.984161 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -361.829649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.829649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.829649 (E_RNA) where: Base-Base interactions energy: -241.853 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.275 local terms energy: -119.702227 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -321.397217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.397217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.397217 (E_RNA) where: Base-Base interactions energy: -219.023 where: short stacking energy: -94.732 Base-Backbone interact. energy: -0.200 local terms energy: -102.174352 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -16.050 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: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -328.142341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.142341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.142341 (E_RNA) where: Base-Base interactions energy: -220.273 where: short stacking energy: -97.710 Base-Backbone interact. energy: -1.014 local terms energy: -106.854587 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -27.509 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: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -323.305632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.305632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.305632 (E_RNA) where: Base-Base interactions energy: -215.889 where: short stacking energy: -94.994 Base-Backbone interact. energy: -0.147 local terms energy: -107.270272 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -261.811042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.811042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.811042 (E_RNA) where: Base-Base interactions energy: -164.997 where: short stacking energy: -80.195 Base-Backbone interact. energy: 0.448 local terms energy: -97.261392 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -15.912 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: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -120.175794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.175794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.175794 (E_RNA) where: Base-Base interactions energy: -39.961 where: short stacking energy: -39.961 Base-Backbone interact. energy: 0.450 local terms energy: -80.664977 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -4.357 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: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -115.509463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.509463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.509463 (E_RNA) where: Base-Base interactions energy: -34.352 where: short stacking energy: -33.679 Base-Backbone interact. energy: -0.177 local terms energy: -80.980567 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -5.922 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: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -112.735125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.735125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.735125 (E_RNA) where: Base-Base interactions energy: -38.096 where: short stacking energy: -36.859 Base-Backbone interact. energy: 0.852 local terms energy: -75.490443 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -8.406 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -370.840038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.840038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.840038 (E_RNA) where: Base-Base interactions energy: -260.718 where: short stacking energy: -105.206 Base-Backbone interact. energy: -0.784 local terms energy: -109.337957 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -29.358 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: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -360.933307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.933307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.933307 (E_RNA) where: Base-Base interactions energy: -241.260 where: short stacking energy: -110.451 Base-Backbone interact. energy: -0.364 local terms energy: -119.309169 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -375.213610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.213610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.213610 (E_RNA) where: Base-Base interactions energy: -262.061 where: short stacking energy: -104.584 Base-Backbone interact. energy: -0.267 local terms energy: -112.885527 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -335.182016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.182016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.182016 (E_RNA) where: Base-Base interactions energy: -229.347 where: short stacking energy: -108.742 Base-Backbone interact. energy: -0.047 local terms energy: -105.787310 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -19.762 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -314.262709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.262709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.262709 (E_RNA) where: Base-Base interactions energy: -210.315 where: short stacking energy: -96.840 Base-Backbone interact. energy: 0.065 local terms energy: -104.013288 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -24.452 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: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -320.833566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.833566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.833566 (E_RNA) where: Base-Base interactions energy: -215.854 where: short stacking energy: -99.063 Base-Backbone interact. energy: 0.313 local terms energy: -105.292497 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -33.128 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: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -255.694226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.694226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.694226 (E_RNA) where: Base-Base interactions energy: -170.127 where: short stacking energy: -75.374 Base-Backbone interact. energy: -0.865 local terms energy: -84.701833 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -18.526 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: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -126.959521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.959521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.959521 (E_RNA) where: Base-Base interactions energy: -48.651 where: short stacking energy: -43.865 Base-Backbone interact. energy: -1.490 local terms energy: -76.818301 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -7.139 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -127.264560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.264560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.264560 (E_RNA) where: Base-Base interactions energy: -67.856 where: short stacking energy: -53.073 Base-Backbone interact. energy: -0.302 local terms energy: -59.106780 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -117.104926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.104926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.104926 (E_RNA) where: Base-Base interactions energy: -40.674 where: short stacking energy: -39.015 Base-Backbone interact. energy: -0.247 local terms energy: -76.183586 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -365.224908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.224908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.224908 (E_RNA) where: Base-Base interactions energy: -242.601 where: short stacking energy: -112.719 Base-Backbone interact. energy: 1.170 local terms energy: -123.793767 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -369.489104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.489104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.489104 (E_RNA) where: Base-Base interactions energy: -252.630 where: short stacking energy: -97.035 Base-Backbone interact. energy: -0.166 local terms energy: -116.693558 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -29.727 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: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -384.350137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.350137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.350137 (E_RNA) where: Base-Base interactions energy: -258.345 where: short stacking energy: -104.709 Base-Backbone interact. energy: -0.798 local terms energy: -125.207255 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -345.320438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.320438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.320438 (E_RNA) where: Base-Base interactions energy: -234.010 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.063 local terms energy: -111.247108 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -31.782 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: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -331.564751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.564751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.564751 (E_RNA) where: Base-Base interactions energy: -227.413 where: short stacking energy: -92.621 Base-Backbone interact. energy: -0.282 local terms energy: -103.869897 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -316.277867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.277867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.277867 (E_RNA) where: Base-Base interactions energy: -213.104 where: short stacking energy: -91.324 Base-Backbone interact. energy: 1.199 local terms energy: -104.373091 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.159 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: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -293.643893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.643893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.643893 (E_RNA) where: Base-Base interactions energy: -205.598 where: short stacking energy: -79.350 Base-Backbone interact. energy: -0.506 local terms energy: -87.539298 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -135.552091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.552091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.552091 (E_RNA) where: Base-Base interactions energy: -54.316 where: short stacking energy: -53.987 Base-Backbone interact. energy: -0.213 local terms energy: -81.023727 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -8.415 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: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -119.290759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.290759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.290759 (E_RNA) where: Base-Base interactions energy: -47.494 where: short stacking energy: -47.494 Base-Backbone interact. energy: -0.231 local terms energy: -71.566219 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -0.254 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: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -124.845482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.845482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.845482 (E_RNA) where: Base-Base interactions energy: -52.946 where: short stacking energy: -32.000 Base-Backbone interact. energy: -0.551 local terms energy: -71.348436 where: bonds (distance) C4'-P energy: -7.259 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -367.194947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.194947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.194947 (E_RNA) where: Base-Base interactions energy: -251.297 where: short stacking energy: -115.226 Base-Backbone interact. energy: -0.052 local terms energy: -115.846106 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -15.984 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -382.488740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.488740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.488740 (E_RNA) where: Base-Base interactions energy: -260.050 where: short stacking energy: -106.630 Base-Backbone interact. energy: -0.863 local terms energy: -121.576039 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -372.597735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.597735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.597735 (E_RNA) where: Base-Base interactions energy: -261.108 where: short stacking energy: -106.223 Base-Backbone interact. energy: -0.563 local terms energy: -110.927120 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -339.604640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.604640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.604640 (E_RNA) where: Base-Base interactions energy: -233.913 where: short stacking energy: -109.890 Base-Backbone interact. energy: -0.021 local terms energy: -105.670684 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -336.073514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.073514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.073514 (E_RNA) where: Base-Base interactions energy: -220.361 where: short stacking energy: -100.491 Base-Backbone interact. energy: -0.148 local terms energy: -115.564677 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -315.634750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.634750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.634750 (E_RNA) where: Base-Base interactions energy: -210.191 where: short stacking energy: -88.988 Base-Backbone interact. energy: -0.743 local terms energy: -104.700558 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -22.970 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: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -304.128563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.128563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.128563 (E_RNA) where: Base-Base interactions energy: -204.918 where: short stacking energy: -83.012 Base-Backbone interact. energy: -0.777 local terms energy: -98.433884 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -143.544208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.544208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.544208 (E_RNA) where: Base-Base interactions energy: -63.669 where: short stacking energy: -58.707 Base-Backbone interact. energy: -0.129 local terms energy: -79.745631 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -142.971010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.971010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.971010 (E_RNA) where: Base-Base interactions energy: -75.135 where: short stacking energy: -40.828 Base-Backbone interact. energy: -1.868 local terms energy: -65.968148 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -140.149650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.149650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.149650 (E_RNA) where: Base-Base interactions energy: -72.116 where: short stacking energy: -44.364 Base-Backbone interact. energy: -0.137 local terms energy: -67.896934 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -1.035 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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -393.285030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.285030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.285030 (E_RNA) where: Base-Base interactions energy: -270.767 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.381 local terms energy: -122.137530 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -358.198983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.198983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.198983 (E_RNA) where: Base-Base interactions energy: -241.916 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.240 local terms energy: -116.042811 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -377.166023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.166023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.166023 (E_RNA) where: Base-Base interactions energy: -259.379 where: short stacking energy: -105.840 Base-Backbone interact. energy: -0.215 local terms energy: -117.572147 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -343.796345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.796345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.796345 (E_RNA) where: Base-Base interactions energy: -233.193 where: short stacking energy: -108.515 Base-Backbone interact. energy: -0.676 local terms energy: -109.927900 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -320.506858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.506858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.506858 (E_RNA) where: Base-Base interactions energy: -212.413 where: short stacking energy: -92.504 Base-Backbone interact. energy: -0.003 local terms energy: -108.090140 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -315.452276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.452276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.452276 (E_RNA) where: Base-Base interactions energy: -210.614 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.300 local terms energy: -104.537705 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -302.082819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.082819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.082819 (E_RNA) where: Base-Base interactions energy: -209.335 where: short stacking energy: -84.523 Base-Backbone interact. energy: -0.608 local terms energy: -92.139612 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -12.901 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: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -130.099313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.099313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.099313 (E_RNA) where: Base-Base interactions energy: -49.815 where: short stacking energy: -49.815 Base-Backbone interact. energy: -0.117 local terms energy: -80.166855 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -10.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -165.340702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.340702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.340702 (E_RNA) where: Base-Base interactions energy: -87.352 where: short stacking energy: -43.711 Base-Backbone interact. energy: -0.219 local terms energy: -77.770122 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -7.777 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: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -126.724362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.724362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.724362 (E_RNA) where: Base-Base interactions energy: -50.009 where: short stacking energy: -45.587 Base-Backbone interact. energy: 0.527 local terms energy: -77.242478 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -396.553868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.553868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.553868 (E_RNA) where: Base-Base interactions energy: -273.405 where: short stacking energy: -112.738 Base-Backbone interact. energy: -0.226 local terms energy: -122.923267 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -381.117572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.117572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.117572 (E_RNA) where: Base-Base interactions energy: -266.733 where: short stacking energy: -99.963 Base-Backbone interact. energy: -0.671 local terms energy: -113.713181 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -29.563 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: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -350.841295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.841295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.841295 (E_RNA) where: Base-Base interactions energy: -233.642 where: short stacking energy: -110.973 Base-Backbone interact. energy: 0.041 local terms energy: -117.240427 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -337.522577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.522577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.522577 (E_RNA) where: Base-Base interactions energy: -223.712 where: short stacking energy: -101.105 Base-Backbone interact. energy: -0.173 local terms energy: -113.637483 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -317.240652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.240652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.240652 (E_RNA) where: Base-Base interactions energy: -216.537 where: short stacking energy: -82.259 Base-Backbone interact. energy: 0.819 local terms energy: -101.522271 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -316.759261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.759261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.759261 (E_RNA) where: Base-Base interactions energy: -220.316 where: short stacking energy: -97.936 Base-Backbone interact. energy: -0.386 local terms energy: -96.056763 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -312.391796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.391796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.391796 (E_RNA) where: Base-Base interactions energy: -217.078 where: short stacking energy: -90.230 Base-Backbone interact. energy: -0.308 local terms energy: -95.005964 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -182.342387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.342387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.342387 (E_RNA) where: Base-Base interactions energy: -111.063 where: short stacking energy: -53.864 Base-Backbone interact. energy: 0.363 local terms energy: -71.641833 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -134.109783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.109783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.109783 (E_RNA) where: Base-Base interactions energy: -56.814 where: short stacking energy: -55.395 Base-Backbone interact. energy: -0.625 local terms energy: -76.670790 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -9.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -105.837153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.837153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.837153 (E_RNA) where: Base-Base interactions energy: -38.576 where: short stacking energy: -32.628 Base-Backbone interact. energy: 0.539 local terms energy: -67.800274 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: 1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -386.421013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.421013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.421013 (E_RNA) where: Base-Base interactions energy: -270.130 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.358 local terms energy: -115.932298 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -18.445 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: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -385.370039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.370039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.370039 (E_RNA) where: Base-Base interactions energy: -269.981 where: short stacking energy: -108.408 Base-Backbone interact. energy: -0.469 local terms energy: -114.920246 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -349.874912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.874912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.874912 (E_RNA) where: Base-Base interactions energy: -235.537 where: short stacking energy: -106.835 Base-Backbone interact. energy: -0.023 local terms energy: -114.314984 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -338.581404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.581404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.581404 (E_RNA) where: Base-Base interactions energy: -229.720 where: short stacking energy: -86.374 Base-Backbone interact. energy: -0.158 local terms energy: -108.703258 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -333.625049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.625049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.625049 (E_RNA) where: Base-Base interactions energy: -233.020 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.043 local terms energy: -100.561488 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -309.273578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.273578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.273578 (E_RNA) where: Base-Base interactions energy: -222.662 where: short stacking energy: -90.769 Base-Backbone interact. energy: -0.153 local terms energy: -86.458274 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -303.703992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.703992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.703992 (E_RNA) where: Base-Base interactions energy: -209.584 where: short stacking energy: -89.712 Base-Backbone interact. energy: -0.063 local terms energy: -94.056969 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -20.755 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: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -175.111697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.111697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.111697 (E_RNA) where: Base-Base interactions energy: -88.017 where: short stacking energy: -54.010 Base-Backbone interact. energy: -0.796 local terms energy: -86.298919 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -6.811 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: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -128.067926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.067926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.067926 (E_RNA) where: Base-Base interactions energy: -64.791 where: short stacking energy: -48.870 Base-Backbone interact. energy: 0.854 local terms energy: -64.130674 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -123.117497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.117497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.117497 (E_RNA) where: Base-Base interactions energy: -47.900 where: short stacking energy: -36.342 Base-Backbone interact. energy: -0.121 local terms energy: -75.096605 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -393.067216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.067216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.067216 (E_RNA) where: Base-Base interactions energy: -272.482 where: short stacking energy: -108.065 Base-Backbone interact. energy: -0.533 local terms energy: -120.052874 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -381.939048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.939048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.939048 (E_RNA) where: Base-Base interactions energy: -262.361 where: short stacking energy: -108.297 Base-Backbone interact. energy: -0.257 local terms energy: -119.321742 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -17.384 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: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -351.006364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.006364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.006364 (E_RNA) where: Base-Base interactions energy: -233.259 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.698 local terms energy: -117.049892 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -335.471591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.471591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.471591 (E_RNA) where: Base-Base interactions energy: -223.733 where: short stacking energy: -96.749 Base-Backbone interact. energy: -0.036 local terms energy: -111.702520 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -329.623626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.623626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.623626 (E_RNA) where: Base-Base interactions energy: -228.418 where: short stacking energy: -92.814 Base-Backbone interact. energy: -0.691 local terms energy: -100.514157 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -307.680921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.680921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.680921 (E_RNA) where: Base-Base interactions energy: -218.923 where: short stacking energy: -98.867 Base-Backbone interact. energy: -0.414 local terms energy: -88.343271 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -292.782908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.782908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.782908 (E_RNA) where: Base-Base interactions energy: -197.205 where: short stacking energy: -80.261 Base-Backbone interact. energy: -0.452 local terms energy: -95.125934 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -187.083625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.083625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.083625 (E_RNA) where: Base-Base interactions energy: -106.756 where: short stacking energy: -62.269 Base-Backbone interact. energy: 0.247 local terms energy: -80.574831 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -7.487 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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -111.458819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.458819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.458819 (E_RNA) where: Base-Base interactions energy: -43.291 where: short stacking energy: -39.159 Base-Backbone interact. energy: 3.935 local terms energy: -72.103067 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -121.055926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.055926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.055926 (E_RNA) where: Base-Base interactions energy: -44.505 where: short stacking energy: -28.214 Base-Backbone interact. energy: -0.187 local terms energy: -76.363717 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: 0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -399.265311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.265311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.265311 (E_RNA) where: Base-Base interactions energy: -279.083 where: short stacking energy: -114.272 Base-Backbone interact. energy: -0.497 local terms energy: -119.685163 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -18.160 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: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -376.036413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.036413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.036413 (E_RNA) where: Base-Base interactions energy: -258.332 where: short stacking energy: -113.861 Base-Backbone interact. energy: 0.072 local terms energy: -117.775709 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -31.375 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: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -354.644493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.644493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.644493 (E_RNA) where: Base-Base interactions energy: -230.680 where: short stacking energy: -101.304 Base-Backbone interact. energy: -0.669 local terms energy: -123.295996 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -325.964444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.964444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.964444 (E_RNA) where: Base-Base interactions energy: -225.991 where: short stacking energy: -90.867 Base-Backbone interact. energy: -0.990 local terms energy: -98.982829 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -21.287 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: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -315.390824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.390824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.390824 (E_RNA) where: Base-Base interactions energy: -218.409 where: short stacking energy: -86.817 Base-Backbone interact. energy: -0.620 local terms energy: -96.362260 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -323.842398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.842398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.842398 (E_RNA) where: Base-Base interactions energy: -215.714 where: short stacking energy: -90.854 Base-Backbone interact. energy: -0.431 local terms energy: -107.696578 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -26.993 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: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -289.901544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.901544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.901544 (E_RNA) where: Base-Base interactions energy: -202.213 where: short stacking energy: -81.094 Base-Backbone interact. energy: -0.393 local terms energy: -87.295635 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -20.609 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: 464 Temperature: 1.250000 Total energy: -178.538998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.538998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.538998 (E_RNA) where: Base-Base interactions energy: -95.204 where: short stacking energy: -55.135 Base-Backbone interact. energy: -0.278 local terms energy: -83.056840 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -9.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -136.081792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.081792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.081792 (E_RNA) where: Base-Base interactions energy: -58.009 where: short stacking energy: -30.674 Base-Backbone interact. energy: -0.837 local terms energy: -77.235824 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -9.435 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: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -112.467624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.467624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.467624 (E_RNA) where: Base-Base interactions energy: -39.709 where: short stacking energy: -35.907 Base-Backbone interact. energy: -0.263 local terms energy: -72.496063 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -4.107 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: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -374.331948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.331948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.331948 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -104.508 Base-Backbone interact. energy: 0.912 local terms energy: -112.919208 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -16.602 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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -379.529457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.529457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.529457 (E_RNA) where: Base-Base interactions energy: -263.437 where: short stacking energy: -104.410 Base-Backbone interact. energy: -0.518 local terms energy: -115.575104 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -346.845445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.845445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.845445 (E_RNA) where: Base-Base interactions energy: -231.304 where: short stacking energy: -111.992 Base-Backbone interact. energy: -0.101 local terms energy: -115.440662 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -31.738 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: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -331.571370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.571370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.571370 (E_RNA) where: Base-Base interactions energy: -236.447 where: short stacking energy: -95.855 Base-Backbone interact. energy: -0.133 local terms energy: -94.991195 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -16.649 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: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -329.980761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.980761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.980761 (E_RNA) where: Base-Base interactions energy: -223.011 where: short stacking energy: -99.458 Base-Backbone interact. energy: -0.009 local terms energy: -106.960190 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -24.801 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: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -332.941509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.941509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.941509 (E_RNA) where: Base-Base interactions energy: -224.951 where: short stacking energy: -87.913 Base-Backbone interact. energy: -0.520 local terms energy: -107.471129 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -14.601 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: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -285.934053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.934053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.934053 (E_RNA) where: Base-Base interactions energy: -190.188 where: short stacking energy: -84.104 Base-Backbone interact. energy: -0.098 local terms energy: -95.647824 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -194.931172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.931172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.931172 (E_RNA) where: Base-Base interactions energy: -106.141 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.307 local terms energy: -88.484008 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -11.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -123.189442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.189442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.189442 (E_RNA) where: Base-Base interactions energy: -55.239 where: short stacking energy: -36.254 Base-Backbone interact. energy: 0.894 local terms energy: -68.844130 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: 2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -116.830265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.830265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.830265 (E_RNA) where: Base-Base interactions energy: -38.137 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.229 local terms energy: -78.464053 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -378.806777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.806777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.806777 (E_RNA) where: Base-Base interactions energy: -260.731 where: short stacking energy: -101.595 Base-Backbone interact. energy: -0.390 local terms energy: -117.685475 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -17.929 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: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -379.182288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.182288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.182288 (E_RNA) where: Base-Base interactions energy: -270.755 where: short stacking energy: -105.498 Base-Backbone interact. energy: -0.331 local terms energy: -108.096162 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -345.658076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.658076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.658076 (E_RNA) where: Base-Base interactions energy: -231.059 where: short stacking energy: -108.827 Base-Backbone interact. energy: -0.097 local terms energy: -114.502166 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -331.607299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.607299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.607299 (E_RNA) where: Base-Base interactions energy: -225.794 where: short stacking energy: -97.614 Base-Backbone interact. energy: -1.837 local terms energy: -103.975797 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -329.870235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.870235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.870235 (E_RNA) where: Base-Base interactions energy: -223.696 where: short stacking energy: -103.570 Base-Backbone interact. energy: -0.014 local terms energy: -106.160691 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -310.527040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.527040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.527040 (E_RNA) where: Base-Base interactions energy: -205.520 where: short stacking energy: -90.039 Base-Backbone interact. energy: -0.206 local terms energy: -104.800660 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -290.813651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.813651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.813651 (E_RNA) where: Base-Base interactions energy: -195.929 where: short stacking energy: -87.511 Base-Backbone interact. energy: -0.511 local terms energy: -94.373926 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -22.698 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: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -177.630234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.630234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.630234 (E_RNA) where: Base-Base interactions energy: -95.412 where: short stacking energy: -63.206 Base-Backbone interact. energy: -0.169 local terms energy: -82.049280 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -144.907123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.907123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.907123 (E_RNA) where: Base-Base interactions energy: -75.730 where: short stacking energy: -41.924 Base-Backbone interact. energy: 1.337 local terms energy: -70.515031 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -132.205113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.205113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.205113 (E_RNA) where: Base-Base interactions energy: -58.913 where: short stacking energy: -49.981 Base-Backbone interact. energy: 1.648 local terms energy: -74.940301 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -375.291456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.291456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.291456 (E_RNA) where: Base-Base interactions energy: -255.786 where: short stacking energy: -103.136 Base-Backbone interact. energy: -0.376 local terms energy: -119.130219 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -28.382 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: 467 Temperature: 0.950000 Total energy: -380.135894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.135894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.135894 (E_RNA) where: Base-Base interactions energy: -270.737 where: short stacking energy: -110.696 Base-Backbone interact. energy: -0.316 local terms energy: -109.083298 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -349.454114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.454114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.454114 (E_RNA) where: Base-Base interactions energy: -237.675 where: short stacking energy: -110.248 Base-Backbone interact. energy: -0.610 local terms energy: -111.168497 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -314.747091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.747091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.747091 (E_RNA) where: Base-Base interactions energy: -216.274 where: short stacking energy: -91.233 Base-Backbone interact. energy: -0.089 local terms energy: -98.384621 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -20.092 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: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -319.550064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.550064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.550064 (E_RNA) where: Base-Base interactions energy: -216.105 where: short stacking energy: -83.117 Base-Backbone interact. energy: -0.162 local terms energy: -103.283524 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -301.978669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.978669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.978669 (E_RNA) where: Base-Base interactions energy: -200.622 where: short stacking energy: -85.467 Base-Backbone interact. energy: -0.664 local terms energy: -100.692393 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -22.654 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: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -306.224898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.224898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.224898 (E_RNA) where: Base-Base interactions energy: -210.202 where: short stacking energy: -91.427 Base-Backbone interact. energy: -0.157 local terms energy: -95.865929 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -171.528788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.528788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.528788 (E_RNA) where: Base-Base interactions energy: -92.207 where: short stacking energy: -53.612 Base-Backbone interact. energy: 1.416 local terms energy: -80.737644 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -166.904250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.904250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.904250 (E_RNA) where: Base-Base interactions energy: -89.455 where: short stacking energy: -49.541 Base-Backbone interact. energy: 1.094 local terms energy: -78.543759 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -9.958 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -129.832579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.832579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.832579 (E_RNA) where: Base-Base interactions energy: -46.676 where: short stacking energy: -39.520 Base-Backbone interact. energy: -0.193 local terms energy: -82.963604 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -2.417 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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -378.794744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.794744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.794744 (E_RNA) where: Base-Base interactions energy: -262.949 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.181 local terms energy: -115.664898 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -29.025 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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -378.818494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.818494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.818494 (E_RNA) where: Base-Base interactions energy: -265.571 where: short stacking energy: -109.353 Base-Backbone interact. energy: -0.783 local terms energy: -112.464407 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -15.546 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: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -354.591542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.591542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.591542 (E_RNA) where: Base-Base interactions energy: -244.329 where: short stacking energy: -114.677 Base-Backbone interact. energy: -0.005 local terms energy: -110.258120 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -314.890506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.890506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.890506 (E_RNA) where: Base-Base interactions energy: -207.020 where: short stacking energy: -88.347 Base-Backbone interact. energy: -0.180 local terms energy: -107.690290 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -19.879 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: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -320.881448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.881448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.881448 (E_RNA) where: Base-Base interactions energy: -214.759 where: short stacking energy: -98.293 Base-Backbone interact. energy: 0.282 local terms energy: -106.404065 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -303.800207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.800207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.800207 (E_RNA) where: Base-Base interactions energy: -211.382 where: short stacking energy: -95.808 Base-Backbone interact. energy: -0.269 local terms energy: -92.148629 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -318.694674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.694674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.694674 (E_RNA) where: Base-Base interactions energy: -215.212 where: short stacking energy: -99.236 Base-Backbone interact. energy: -0.022 local terms energy: -103.461297 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -29.226 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -217.589400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.589400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.589400 (E_RNA) where: Base-Base interactions energy: -136.047 where: short stacking energy: -68.970 Base-Backbone interact. energy: 0.611 local terms energy: -82.153006 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -130.144654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.144654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.144654 (E_RNA) where: Base-Base interactions energy: -50.514 where: short stacking energy: -50.514 Base-Backbone interact. energy: -0.288 local terms energy: -79.342944 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -10.152 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: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -120.429045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.429045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.429045 (E_RNA) where: Base-Base interactions energy: -45.918 where: short stacking energy: -34.063 Base-Backbone interact. energy: -0.055 local terms energy: -74.455793 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: 1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -375.002746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.002746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.002746 (E_RNA) where: Base-Base interactions energy: -270.987 where: short stacking energy: -108.640 Base-Backbone interact. energy: -0.378 local terms energy: -103.637773 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -17.815 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: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -387.054208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.054208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.054208 (E_RNA) where: Base-Base interactions energy: -273.074 where: short stacking energy: -107.702 Base-Backbone interact. energy: -0.662 local terms energy: -113.318374 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -15.866 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: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -352.486557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.486557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.486557 (E_RNA) where: Base-Base interactions energy: -232.689 where: short stacking energy: -111.469 Base-Backbone interact. energy: -0.705 local terms energy: -119.093113 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -15.455 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: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -341.898717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.898717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.898717 (E_RNA) where: Base-Base interactions energy: -230.976 where: short stacking energy: -104.564 Base-Backbone interact. energy: -0.303 local terms energy: -110.620245 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -322.945928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.945928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.945928 (E_RNA) where: Base-Base interactions energy: -228.106 where: short stacking energy: -92.602 Base-Backbone interact. energy: -0.122 local terms energy: -94.718279 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -311.478953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.478953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.478953 (E_RNA) where: Base-Base interactions energy: -212.554 where: short stacking energy: -88.906 Base-Backbone interact. energy: -0.449 local terms energy: -98.475888 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -311.544947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.544947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.544947 (E_RNA) where: Base-Base interactions energy: -214.622 where: short stacking energy: -93.168 Base-Backbone interact. energy: -0.057 local terms energy: -96.865907 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -13.550 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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -237.776115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.776115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.776115 (E_RNA) where: Base-Base interactions energy: -158.880 where: short stacking energy: -77.686 Base-Backbone interact. energy: -0.055 local terms energy: -78.841674 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -131.932004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.932004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.932004 (E_RNA) where: Base-Base interactions energy: -49.915 where: short stacking energy: -49.915 Base-Backbone interact. energy: -0.029 local terms energy: -81.988488 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -114.508668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.508668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.508668 (E_RNA) where: Base-Base interactions energy: -43.578 where: short stacking energy: -41.214 Base-Backbone interact. energy: -0.535 local terms energy: -70.395834 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -384.626507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.626507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.626507 (E_RNA) where: Base-Base interactions energy: -265.679 where: short stacking energy: -109.611 Base-Backbone interact. energy: -0.216 local terms energy: -118.731967 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -31.831 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -375.941659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.941659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.941659 (E_RNA) where: Base-Base interactions energy: -252.311 where: short stacking energy: -102.731 Base-Backbone interact. energy: 2.559 local terms energy: -126.188716 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -338.806489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.806489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.806489 (E_RNA) where: Base-Base interactions energy: -225.620 where: short stacking energy: -103.129 Base-Backbone interact. energy: 0.731 local terms energy: -113.917531 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -347.874581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.874581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.874581 (E_RNA) where: Base-Base interactions energy: -230.757 where: short stacking energy: -99.200 Base-Backbone interact. energy: -0.404 local terms energy: -116.714326 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -20.239 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: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -318.956265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.956265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.956265 (E_RNA) where: Base-Base interactions energy: -216.001 where: short stacking energy: -95.865 Base-Backbone interact. energy: -0.319 local terms energy: -102.636585 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -321.332806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.332806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.332806 (E_RNA) where: Base-Base interactions energy: -215.085 where: short stacking energy: -97.410 Base-Backbone interact. energy: 0.321 local terms energy: -106.568174 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -298.985595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.985595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.985595 (E_RNA) where: Base-Base interactions energy: -199.696 where: short stacking energy: -83.520 Base-Backbone interact. energy: -0.164 local terms energy: -99.125575 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -250.268833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.268833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.268833 (E_RNA) where: Base-Base interactions energy: -153.216 where: short stacking energy: -75.858 Base-Backbone interact. energy: -0.289 local terms energy: -96.763547 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -129.952915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.952915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.952915 (E_RNA) where: Base-Base interactions energy: -54.402 where: short stacking energy: -49.518 Base-Backbone interact. energy: -0.268 local terms energy: -75.282512 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -106.956531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.956531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.956531 (E_RNA) where: Base-Base interactions energy: -37.185 where: short stacking energy: -37.185 Base-Backbone interact. energy: -0.444 local terms energy: -69.327817 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: 0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -384.596377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.596377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.596377 (E_RNA) where: Base-Base interactions energy: -264.976 where: short stacking energy: -107.403 Base-Backbone interact. energy: -0.197 local terms energy: -119.423433 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -371.165341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.165341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.165341 (E_RNA) where: Base-Base interactions energy: -250.472 where: short stacking energy: -102.819 Base-Backbone interact. energy: -0.895 local terms energy: -119.797870 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -341.776757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.776757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.776757 (E_RNA) where: Base-Base interactions energy: -227.035 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.102 local terms energy: -114.639765 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -351.922374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.922374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.922374 (E_RNA) where: Base-Base interactions energy: -232.829 where: short stacking energy: -105.802 Base-Backbone interact. energy: -0.869 local terms energy: -118.224138 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -327.346408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.346408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.346408 (E_RNA) where: Base-Base interactions energy: -218.709 where: short stacking energy: -101.585 Base-Backbone interact. energy: 0.313 local terms energy: -108.950724 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -321.327322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.327322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.327322 (E_RNA) where: Base-Base interactions energy: -221.614 where: short stacking energy: -106.579 Base-Backbone interact. energy: -0.010 local terms energy: -99.703235 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -28.650 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: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -307.247239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.247239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.247239 (E_RNA) where: Base-Base interactions energy: -214.970 where: short stacking energy: -95.296 Base-Backbone interact. energy: -0.127 local terms energy: -92.149740 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -130.522756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.522756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.522756 (E_RNA) where: Base-Base interactions energy: -70.717 where: short stacking energy: -34.979 Base-Backbone interact. energy: 0.495 local terms energy: -60.300728 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -212.623188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.623188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.623188 (E_RNA) where: Base-Base interactions energy: -131.387 where: short stacking energy: -68.445 Base-Backbone interact. energy: -0.294 local terms energy: -80.942070 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -120.530530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.530530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.530530 (E_RNA) where: Base-Base interactions energy: -44.901 where: short stacking energy: -38.255 Base-Backbone interact. energy: -0.356 local terms energy: -75.273665 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -389.012240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.012240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.012240 (E_RNA) where: Base-Base interactions energy: -270.449 where: short stacking energy: -114.865 Base-Backbone interact. energy: -0.308 local terms energy: -118.255857 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -366.104929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.104929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.104929 (E_RNA) where: Base-Base interactions energy: -251.487 where: short stacking energy: -98.013 Base-Backbone interact. energy: -0.965 local terms energy: -113.652780 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -352.148475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.148475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.148475 (E_RNA) where: Base-Base interactions energy: -236.044 where: short stacking energy: -108.704 Base-Backbone interact. energy: 1.836 local terms energy: -117.939901 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -336.047549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.047549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.047549 (E_RNA) where: Base-Base interactions energy: -224.891 where: short stacking energy: -103.711 Base-Backbone interact. energy: -0.426 local terms energy: -110.731108 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -340.350977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.350977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.350977 (E_RNA) where: Base-Base interactions energy: -230.877 where: short stacking energy: -99.152 Base-Backbone interact. energy: -0.356 local terms energy: -109.117884 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -331.113363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.113363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.113363 (E_RNA) where: Base-Base interactions energy: -221.417 where: short stacking energy: -100.919 Base-Backbone interact. energy: -0.141 local terms energy: -109.555481 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -317.792802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.792802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.792802 (E_RNA) where: Base-Base interactions energy: -220.726 where: short stacking energy: -101.749 Base-Backbone interact. energy: -0.077 local terms energy: -96.990341 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -146.598553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.598553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.598553 (E_RNA) where: Base-Base interactions energy: -71.088 where: short stacking energy: -44.981 Base-Backbone interact. energy: -0.255 local terms energy: -75.255453 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -5.205 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: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -131.587116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.587116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.587116 (E_RNA) where: Base-Base interactions energy: -47.537 where: short stacking energy: -47.491 Base-Backbone interact. energy: -0.198 local terms energy: -83.851469 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -164.966939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.966939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.966939 (E_RNA) where: Base-Base interactions energy: -92.791 where: short stacking energy: -53.239 Base-Backbone interact. energy: 0.198 local terms energy: -72.373477 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -8.832 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: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -389.489640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.489640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.489640 (E_RNA) where: Base-Base interactions energy: -271.986 where: short stacking energy: -109.110 Base-Backbone interact. energy: -0.462 local terms energy: -117.042297 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -31.281 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: 473 Temperature: 0.950000 Total energy: -371.549356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.549356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.549356 (E_RNA) where: Base-Base interactions energy: -264.303 where: short stacking energy: -105.550 Base-Backbone interact. energy: -0.548 local terms energy: -106.698544 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -344.694573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.694573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.694573 (E_RNA) where: Base-Base interactions energy: -229.981 where: short stacking energy: -103.497 Base-Backbone interact. energy: -0.581 local terms energy: -114.131962 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -16.154 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: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -351.802007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.802007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.802007 (E_RNA) where: Base-Base interactions energy: -236.283 where: short stacking energy: -105.458 Base-Backbone interact. energy: -0.637 local terms energy: -114.882448 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -29.052 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: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -323.485942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.485942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.485942 (E_RNA) where: Base-Base interactions energy: -227.456 where: short stacking energy: -103.100 Base-Backbone interact. energy: -0.661 local terms energy: -95.369051 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -10.130 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: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -327.967283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.967283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.967283 (E_RNA) where: Base-Base interactions energy: -226.377 where: short stacking energy: -96.167 Base-Backbone interact. energy: -0.392 local terms energy: -101.198309 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -7.704 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -309.621962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.621962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.621962 (E_RNA) where: Base-Base interactions energy: -211.996 where: short stacking energy: -85.768 Base-Backbone interact. energy: 0.113 local terms energy: -97.738672 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -119.045270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.045270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.045270 (E_RNA) where: Base-Base interactions energy: -46.296 where: short stacking energy: -45.879 Base-Backbone interact. energy: -0.068 local terms energy: -72.680487 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -122.839200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.839200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.839200 (E_RNA) where: Base-Base interactions energy: -40.870 where: short stacking energy: -37.412 Base-Backbone interact. energy: -0.283 local terms energy: -81.686462 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -1.558 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: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -177.525917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.525917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.525917 (E_RNA) where: Base-Base interactions energy: -89.589 where: short stacking energy: -53.165 Base-Backbone interact. energy: 0.122 local terms energy: -88.059055 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -381.662153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.662153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.662153 (E_RNA) where: Base-Base interactions energy: -264.318 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.127 local terms energy: -117.217195 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -16.381 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: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -366.868113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.868113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.868113 (E_RNA) where: Base-Base interactions energy: -252.135 where: short stacking energy: -96.221 Base-Backbone interact. energy: -0.209 local terms energy: -114.523665 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -348.076364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.076364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.076364 (E_RNA) where: Base-Base interactions energy: -223.745 where: short stacking energy: -112.229 Base-Backbone interact. energy: -2.804 local terms energy: -121.527482 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -327.874715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.874715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.874715 (E_RNA) where: Base-Base interactions energy: -222.334 where: short stacking energy: -97.770 Base-Backbone interact. energy: -0.025 local terms energy: -105.515302 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -327.431183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.431183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.431183 (E_RNA) where: Base-Base interactions energy: -225.949 where: short stacking energy: -105.400 Base-Backbone interact. energy: -0.356 local terms energy: -101.125681 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -23.565 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: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -321.108201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.108201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.108201 (E_RNA) where: Base-Base interactions energy: -212.913 where: short stacking energy: -100.868 Base-Backbone interact. energy: -0.218 local terms energy: -107.976804 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -306.815611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.815611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.815611 (E_RNA) where: Base-Base interactions energy: -211.832 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.594 local terms energy: -94.389525 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -21.368 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: 474 Temperature: 1.250000 Total energy: -115.934130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.934130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.934130 (E_RNA) where: Base-Base interactions energy: -40.054 where: short stacking energy: -40.054 Base-Backbone interact. energy: 0.477 local terms energy: -76.357313 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -3.764 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: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -120.959497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.959497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.959497 (E_RNA) where: Base-Base interactions energy: -43.518 where: short stacking energy: -42.529 Base-Backbone interact. energy: -0.238 local terms energy: -77.203849 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -121.095964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.095964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.095964 (E_RNA) where: Base-Base interactions energy: -44.777 where: short stacking energy: -40.997 Base-Backbone interact. energy: -0.186 local terms energy: -76.132300 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -10.898 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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -391.968922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.968922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.968922 (E_RNA) where: Base-Base interactions energy: -276.171 where: short stacking energy: -105.407 Base-Backbone interact. energy: -0.269 local terms energy: -115.529003 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -365.369284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.369284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.369284 (E_RNA) where: Base-Base interactions energy: -256.856 where: short stacking energy: -100.604 Base-Backbone interact. energy: -0.988 local terms energy: -107.524822 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -345.816904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.816904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.816904 (E_RNA) where: Base-Base interactions energy: -236.013 where: short stacking energy: -103.332 Base-Backbone interact. energy: -0.211 local terms energy: -109.592630 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -17.199 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: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -337.748009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.748009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.748009 (E_RNA) where: Base-Base interactions energy: -218.733 where: short stacking energy: -102.047 Base-Backbone interact. energy: -0.257 local terms energy: -118.758927 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -315.649089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.649089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.649089 (E_RNA) where: Base-Base interactions energy: -220.556 where: short stacking energy: -90.469 Base-Backbone interact. energy: 2.043 local terms energy: -97.136388 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -22.613 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: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -329.002165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.002165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.002165 (E_RNA) where: Base-Base interactions energy: -218.788 where: short stacking energy: -89.820 Base-Backbone interact. energy: -0.409 local terms energy: -109.804349 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -311.483523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.483523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.483523 (E_RNA) where: Base-Base interactions energy: -218.330 where: short stacking energy: -99.515 Base-Backbone interact. energy: -0.142 local terms energy: -93.011330 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -27.403 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -129.364241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.364241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.364241 (E_RNA) where: Base-Base interactions energy: -54.171 where: short stacking energy: -45.192 Base-Backbone interact. energy: -0.391 local terms energy: -74.802179 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -120.224573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.224573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.224573 (E_RNA) where: Base-Base interactions energy: -56.248 where: short stacking energy: -56.248 Base-Backbone interact. energy: -0.116 local terms energy: -63.860370 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -108.716364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.716364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.716364 (E_RNA) where: Base-Base interactions energy: -40.254 where: short stacking energy: -35.153 Base-Backbone interact. energy: -0.363 local terms energy: -68.099659 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -10.392 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -391.760251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.760251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.760251 (E_RNA) where: Base-Base interactions energy: -270.683 where: short stacking energy: -113.036 Base-Backbone interact. energy: -0.769 local terms energy: -120.308232 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -20.121 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: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -368.099331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.099331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.099331 (E_RNA) where: Base-Base interactions energy: -247.683 where: short stacking energy: -93.866 Base-Backbone interact. energy: -0.271 local terms energy: -120.145152 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -346.990333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.990333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.990333 (E_RNA) where: Base-Base interactions energy: -234.835 where: short stacking energy: -107.040 Base-Backbone interact. energy: -0.275 local terms energy: -111.879697 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -14.268 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: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -340.384321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.384321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.384321 (E_RNA) where: Base-Base interactions energy: -237.493 where: short stacking energy: -104.942 Base-Backbone interact. energy: 3.410 local terms energy: -106.300941 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -31.869 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: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -322.091889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.091889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.091889 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -93.316 Base-Backbone interact. energy: -0.116 local terms energy: -95.817832 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -18.976 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: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -309.331083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.331083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.331083 (E_RNA) where: Base-Base interactions energy: -206.188 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.310 local terms energy: -102.833280 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -9.104 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: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -328.312675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.312675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.312675 (E_RNA) where: Base-Base interactions energy: -217.433 where: short stacking energy: -96.883 Base-Backbone interact. energy: -0.224 local terms energy: -110.654778 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -133.244567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.244567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.244567 (E_RNA) where: Base-Base interactions energy: -55.181 where: short stacking energy: -32.949 Base-Backbone interact. energy: -0.379 local terms energy: -77.685001 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -111.519102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.519102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.519102 (E_RNA) where: Base-Base interactions energy: -39.612 where: short stacking energy: -33.071 Base-Backbone interact. energy: 0.089 local terms energy: -71.996647 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: 1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -119.612649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.612649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.612649 (E_RNA) where: Base-Base interactions energy: -42.735 where: short stacking energy: -42.201 Base-Backbone interact. energy: -0.276 local terms energy: -76.601339 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -388.797729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.797729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.797729 (E_RNA) where: Base-Base interactions energy: -278.732 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.808 local terms energy: -109.257825 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -353.931022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.931022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.931022 (E_RNA) where: Base-Base interactions energy: -236.662 where: short stacking energy: -112.412 Base-Backbone interact. energy: -0.086 local terms energy: -117.183597 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -369.480906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.480906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.480906 (E_RNA) where: Base-Base interactions energy: -261.147 where: short stacking energy: -102.897 Base-Backbone interact. energy: -0.130 local terms energy: -108.203123 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -355.613514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.613514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.613514 (E_RNA) where: Base-Base interactions energy: -237.065 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.325 local terms energy: -118.223659 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -315.824478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.824478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.824478 (E_RNA) where: Base-Base interactions energy: -205.907 where: short stacking energy: -83.350 Base-Backbone interact. energy: 0.556 local terms energy: -110.473906 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -328.423927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.423927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.423927 (E_RNA) where: Base-Base interactions energy: -214.067 where: short stacking energy: -92.872 Base-Backbone interact. energy: -0.222 local terms energy: -114.134716 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -27.159 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -318.467255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.467255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.467255 (E_RNA) where: Base-Base interactions energy: -213.888 where: short stacking energy: -94.160 Base-Backbone interact. energy: -1.016 local terms energy: -103.564050 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -170.952465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.952465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.952465 (E_RNA) where: Base-Base interactions energy: -89.815 where: short stacking energy: -51.547 Base-Backbone interact. energy: -0.277 local terms energy: -80.860461 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -129.984722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.984722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.984722 (E_RNA) where: Base-Base interactions energy: -52.805 where: short stacking energy: -51.206 Base-Backbone interact. energy: -0.351 local terms energy: -76.828720 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -129.707979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.707979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.707979 (E_RNA) where: Base-Base interactions energy: -47.582 where: short stacking energy: -47.582 Base-Backbone interact. energy: -0.445 local terms energy: -81.680484 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -7.279 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: 478 Temperature: 0.900000 Total energy: -363.161131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.161131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.161131 (E_RNA) where: Base-Base interactions energy: -239.536 where: short stacking energy: -112.102 Base-Backbone interact. energy: -0.004 local terms energy: -123.621056 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -376.075129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.075129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.075129 (E_RNA) where: Base-Base interactions energy: -264.497 where: short stacking energy: -107.786 Base-Backbone interact. energy: -0.479 local terms energy: -111.098898 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -366.352465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.352465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.352465 (E_RNA) where: Base-Base interactions energy: -252.101 where: short stacking energy: -105.629 Base-Backbone interact. energy: -0.153 local terms energy: -114.098751 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -324.719935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.719935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.719935 (E_RNA) where: Base-Base interactions energy: -223.442 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.154 local terms energy: -101.124676 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -339.523148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.523148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.523148 (E_RNA) where: Base-Base interactions energy: -222.337 where: short stacking energy: -103.827 Base-Backbone interact. energy: -0.061 local terms energy: -117.124783 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -30.665 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: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -307.671577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.671577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.671577 (E_RNA) where: Base-Base interactions energy: -205.741 where: short stacking energy: -85.243 Base-Backbone interact. energy: -0.221 local terms energy: -101.709790 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -301.401689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.401689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.401689 (E_RNA) where: Base-Base interactions energy: -205.108 where: short stacking energy: -83.772 Base-Backbone interact. energy: -1.013 local terms energy: -95.280379 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -171.522525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.522525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.522525 (E_RNA) where: Base-Base interactions energy: -95.640 where: short stacking energy: -61.090 Base-Backbone interact. energy: -0.285 local terms energy: -75.597480 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -121.916461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.916461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.916461 (E_RNA) where: Base-Base interactions energy: -50.590 where: short stacking energy: -50.590 Base-Backbone interact. energy: 0.446 local terms energy: -71.772915 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -126.499297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.499297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.499297 (E_RNA) where: Base-Base interactions energy: -50.595 where: short stacking energy: -34.595 Base-Backbone interact. energy: 0.541 local terms energy: -76.445577 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -367.273866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.273866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.273866 (E_RNA) where: Base-Base interactions energy: -245.446 where: short stacking energy: -115.483 Base-Backbone interact. energy: -1.551 local terms energy: -120.277310 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -361.581449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.581449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.581449 (E_RNA) where: Base-Base interactions energy: -249.493 where: short stacking energy: -99.988 Base-Backbone interact. energy: -0.470 local terms energy: -111.617853 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -16.618 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: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -380.859165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.859165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.859165 (E_RNA) where: Base-Base interactions energy: -270.147 where: short stacking energy: -112.711 Base-Backbone interact. energy: 0.595 local terms energy: -111.307070 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -14.161 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: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -332.848452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.848452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.848452 (E_RNA) where: Base-Base interactions energy: -216.277 where: short stacking energy: -87.428 Base-Backbone interact. energy: -0.697 local terms energy: -115.874693 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -325.316686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.316686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.316686 (E_RNA) where: Base-Base interactions energy: -226.703 where: short stacking energy: -94.968 Base-Backbone interact. energy: -0.069 local terms energy: -98.544838 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -319.358414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.358414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.358414 (E_RNA) where: Base-Base interactions energy: -228.477 where: short stacking energy: -82.325 Base-Backbone interact. energy: -0.224 local terms energy: -90.657524 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -16.205 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: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -309.051458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.051458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.051458 (E_RNA) where: Base-Base interactions energy: -209.969 where: short stacking energy: -92.450 Base-Backbone interact. energy: -0.610 local terms energy: -98.472145 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -177.446744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.446744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.446744 (E_RNA) where: Base-Base interactions energy: -90.317 where: short stacking energy: -57.774 Base-Backbone interact. energy: -0.734 local terms energy: -86.395570 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -9.541 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: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -119.102625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.102625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.102625 (E_RNA) where: Base-Base interactions energy: -48.692 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.089 local terms energy: -70.321696 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -115.289525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.289525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.289525 (E_RNA) where: Base-Base interactions energy: -39.698 where: short stacking energy: -38.427 Base-Backbone interact. energy: 0.060 local terms energy: -75.651850 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: 0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -358.944292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.944292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.944292 (E_RNA) where: Base-Base interactions energy: -241.305 where: short stacking energy: -105.779 Base-Backbone interact. energy: -0.498 local terms energy: -117.141675 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -34.156 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: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -359.312203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.312203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.312203 (E_RNA) where: Base-Base interactions energy: -250.032 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.222 local terms energy: -109.058340 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -348.214534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.214534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.214534 (E_RNA) where: Base-Base interactions energy: -233.466 where: short stacking energy: -109.388 Base-Backbone interact. energy: -0.143 local terms energy: -114.605214 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -370.688812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.688812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.688812 (E_RNA) where: Base-Base interactions energy: -261.357 where: short stacking energy: -106.712 Base-Backbone interact. energy: -0.272 local terms energy: -109.059744 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -344.449040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.449040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.449040 (E_RNA) where: Base-Base interactions energy: -239.095 where: short stacking energy: -91.964 Base-Backbone interact. energy: -0.191 local terms energy: -105.162940 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -318.040518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.040518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.040518 (E_RNA) where: Base-Base interactions energy: -214.562 where: short stacking energy: -85.491 Base-Backbone interact. energy: -0.197 local terms energy: -103.281423 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -19.058 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: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -301.508130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.508130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.508130 (E_RNA) where: Base-Base interactions energy: -202.392 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.527 local terms energy: -98.588693 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -197.674440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.674440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.674440 (E_RNA) where: Base-Base interactions energy: -100.378 where: short stacking energy: -68.472 Base-Backbone interact. energy: 0.612 local terms energy: -97.908653 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -116.392480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.392480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.392480 (E_RNA) where: Base-Base interactions energy: -42.018 where: short stacking energy: -39.697 Base-Backbone interact. energy: -0.200 local terms energy: -74.174901 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -127.692431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.692431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.692431 (E_RNA) where: Base-Base interactions energy: -45.346 where: short stacking energy: -45.076 Base-Backbone interact. energy: 0.271 local terms energy: -82.617141 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -7.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -358.270078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.270078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.270078 (E_RNA) where: Base-Base interactions energy: -234.020 where: short stacking energy: -106.267 Base-Backbone interact. energy: -0.680 local terms energy: -123.569446 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -371.488350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.488350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.488350 (E_RNA) where: Base-Base interactions energy: -249.806 where: short stacking energy: -101.868 Base-Backbone interact. energy: -0.279 local terms energy: -121.402937 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -345.454967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.454967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.454967 (E_RNA) where: Base-Base interactions energy: -235.844 where: short stacking energy: -99.296 Base-Backbone interact. energy: 0.622 local terms energy: -110.232151 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -369.515830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.515830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.515830 (E_RNA) where: Base-Base interactions energy: -266.742 where: short stacking energy: -102.867 Base-Backbone interact. energy: 0.482 local terms energy: -103.255917 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -346.859282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.859282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.859282 (E_RNA) where: Base-Base interactions energy: -244.314 where: short stacking energy: -93.858 Base-Backbone interact. energy: 0.074 local terms energy: -102.619438 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -12.382 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: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -317.783232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.783232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.783232 (E_RNA) where: Base-Base interactions energy: -220.267 where: short stacking energy: -95.847 Base-Backbone interact. energy: 1.278 local terms energy: -98.793625 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -23.069 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: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -301.903312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.903312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.903312 (E_RNA) where: Base-Base interactions energy: -205.010 where: short stacking energy: -92.380 Base-Backbone interact. energy: 0.045 local terms energy: -96.937852 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -22.549 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: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -210.488902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.488902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.488902 (E_RNA) where: Base-Base interactions energy: -130.888 where: short stacking energy: -65.344 Base-Backbone interact. energy: 0.006 local terms energy: -79.606459 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -8.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -117.252472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.252472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.252472 (E_RNA) where: Base-Base interactions energy: -47.311 where: short stacking energy: -45.850 Base-Backbone interact. energy: -0.290 local terms energy: -69.651193 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -6.289 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: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -158.408887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.408887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.408887 (E_RNA) where: Base-Base interactions energy: -94.205 where: short stacking energy: -38.360 Base-Backbone interact. energy: 0.029 local terms energy: -64.232592 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: 2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -371.168856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.168856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.168856 (E_RNA) where: Base-Base interactions energy: -250.911 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.420 local terms energy: -119.837667 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -15.680 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: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -354.361482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.361482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.361482 (E_RNA) where: Base-Base interactions energy: -232.821 where: short stacking energy: -104.700 Base-Backbone interact. energy: -0.010 local terms energy: -121.530427 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -362.374849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.374849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.374849 (E_RNA) where: Base-Base interactions energy: -248.144 where: short stacking energy: -97.142 Base-Backbone interact. energy: -0.831 local terms energy: -113.399322 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -334.876300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.876300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.876300 (E_RNA) where: Base-Base interactions energy: -219.662 where: short stacking energy: -93.014 Base-Backbone interact. energy: -1.290 local terms energy: -113.923981 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -26.032 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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -339.994193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.994193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.994193 (E_RNA) where: Base-Base interactions energy: -233.869 where: short stacking energy: -111.480 Base-Backbone interact. energy: -0.653 local terms energy: -105.472445 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -341.026208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.026208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.026208 (E_RNA) where: Base-Base interactions energy: -232.357 where: short stacking energy: -92.262 Base-Backbone interact. energy: -0.711 local terms energy: -107.957753 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -307.902062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.902062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.902062 (E_RNA) where: Base-Base interactions energy: -210.961 where: short stacking energy: -95.520 Base-Backbone interact. energy: -0.233 local terms energy: -96.708177 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -8.291 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: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -237.632470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.632470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.632470 (E_RNA) where: Base-Base interactions energy: -144.797 where: short stacking energy: -71.566 Base-Backbone interact. energy: -0.365 local terms energy: -92.470555 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -15.839 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -195.750616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.750616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.750616 (E_RNA) where: Base-Base interactions energy: -109.640 where: short stacking energy: -72.672 Base-Backbone interact. energy: 2.122 local terms energy: -88.232909 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -17.401 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: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -135.229642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.229642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.229642 (E_RNA) where: Base-Base interactions energy: -73.691 where: short stacking energy: -34.430 Base-Backbone interact. energy: -0.056 local terms energy: -61.481795 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: 1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -375.884170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.884170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.884170 (E_RNA) where: Base-Base interactions energy: -258.793 where: short stacking energy: -111.410 Base-Backbone interact. energy: -0.130 local terms energy: -116.961709 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -13.136 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: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -378.537905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.537905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.537905 (E_RNA) where: Base-Base interactions energy: -271.608 where: short stacking energy: -104.052 Base-Backbone interact. energy: -0.552 local terms energy: -106.377806 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -357.655531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.655531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.655531 (E_RNA) where: Base-Base interactions energy: -241.403 where: short stacking energy: -117.545 Base-Backbone interact. energy: -2.462 local terms energy: -113.790702 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -345.440498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.440498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.440498 (E_RNA) where: Base-Base interactions energy: -232.211 where: short stacking energy: -102.331 Base-Backbone interact. energy: -1.034 local terms energy: -112.195406 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -324.076249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.076249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.076249 (E_RNA) where: Base-Base interactions energy: -219.311 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.087 local terms energy: -104.678713 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -20.749 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: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -329.235860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.235860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.235860 (E_RNA) where: Base-Base interactions energy: -228.142 where: short stacking energy: -92.929 Base-Backbone interact. energy: -0.388 local terms energy: -100.705442 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -260.331044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.331044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.331044 (E_RNA) where: Base-Base interactions energy: -161.851 where: short stacking energy: -74.220 Base-Backbone interact. energy: -0.003 local terms energy: -98.477367 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -200.307909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.307909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.307909 (E_RNA) where: Base-Base interactions energy: -120.362 where: short stacking energy: -62.649 Base-Backbone interact. energy: 0.002 local terms energy: -79.947770 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -240.591550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.591550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.591550 (E_RNA) where: Base-Base interactions energy: -152.497 where: short stacking energy: -78.699 Base-Backbone interact. energy: -0.361 local terms energy: -87.732724 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -15.508 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: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -107.542492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.542492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.542492 (E_RNA) where: Base-Base interactions energy: -56.680 where: short stacking energy: -36.619 Base-Backbone interact. energy: 0.738 local terms energy: -51.600255 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -3.511 tors. eta vs tors. theta energy: 1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -378.616163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.616163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.616163 (E_RNA) where: Base-Base interactions energy: -260.984 where: short stacking energy: -108.928 Base-Backbone interact. energy: -0.510 local terms energy: -117.122815 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -27.603 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: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -379.995399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.995399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.995399 (E_RNA) where: Base-Base interactions energy: -264.740 where: short stacking energy: -108.797 Base-Backbone interact. energy: -0.348 local terms energy: -114.907489 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -369.130412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.130412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.130412 (E_RNA) where: Base-Base interactions energy: -246.068 where: short stacking energy: -116.920 Base-Backbone interact. energy: -0.081 local terms energy: -122.981150 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -34.764 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -340.258619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.258619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.258619 (E_RNA) where: Base-Base interactions energy: -223.944 where: short stacking energy: -103.309 Base-Backbone interact. energy: -1.037 local terms energy: -115.277695 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -32.689 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: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -325.145756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.145756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.145756 (E_RNA) where: Base-Base interactions energy: -209.876 where: short stacking energy: -98.835 Base-Backbone interact. energy: -0.216 local terms energy: -115.053645 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -337.276318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.276318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.276318 (E_RNA) where: Base-Base interactions energy: -231.714 where: short stacking energy: -92.731 Base-Backbone interact. energy: -0.365 local terms energy: -105.198200 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -204.230422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.230422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.230422 (E_RNA) where: Base-Base interactions energy: -120.187 where: short stacking energy: -68.655 Base-Backbone interact. energy: 0.005 local terms energy: -84.048625 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -255.974467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.974467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.974467 (E_RNA) where: Base-Base interactions energy: -155.860 where: short stacking energy: -79.872 Base-Backbone interact. energy: -0.526 local terms energy: -99.588961 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -200.715083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.715083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.715083 (E_RNA) where: Base-Base interactions energy: -128.684 where: short stacking energy: -55.498 Base-Backbone interact. energy: -0.187 local terms energy: -71.843999 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -111.065596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.065596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.065596 (E_RNA) where: Base-Base interactions energy: -35.628 where: short stacking energy: -35.535 Base-Backbone interact. energy: -0.146 local terms energy: -75.291498 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -5.767 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: 485 Temperature: 0.900000 Total energy: -367.505973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.505973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.505973 (E_RNA) where: Base-Base interactions energy: -261.623 where: short stacking energy: -99.044 Base-Backbone interact. energy: -0.459 local terms energy: -105.424004 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -378.864851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.864851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.864851 (E_RNA) where: Base-Base interactions energy: -263.653 where: short stacking energy: -106.196 Base-Backbone interact. energy: -0.974 local terms energy: -114.237843 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -358.794671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.794671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.794671 (E_RNA) where: Base-Base interactions energy: -244.937 where: short stacking energy: -103.011 Base-Backbone interact. energy: 1.358 local terms energy: -115.215602 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -345.494741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.494741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.494741 (E_RNA) where: Base-Base interactions energy: -232.050 where: short stacking energy: -108.312 Base-Backbone interact. energy: -0.496 local terms energy: -112.948837 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -324.642589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.642589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.642589 (E_RNA) where: Base-Base interactions energy: -219.829 where: short stacking energy: -97.256 Base-Backbone interact. energy: -1.006 local terms energy: -103.807713 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -12.714 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: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -329.829597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.829597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.829597 (E_RNA) where: Base-Base interactions energy: -215.546 where: short stacking energy: -87.069 Base-Backbone interact. energy: 1.616 local terms energy: -115.899220 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -21.713 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: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -189.294518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.294518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.294518 (E_RNA) where: Base-Base interactions energy: -108.249 where: short stacking energy: -62.552 Base-Backbone interact. energy: 0.473 local terms energy: -81.518846 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -12.499 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: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -248.928874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.928874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.928874 (E_RNA) where: Base-Base interactions energy: -161.155 where: short stacking energy: -74.245 Base-Backbone interact. energy: -0.070 local terms energy: -87.704043 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -216.944546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.944546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.944546 (E_RNA) where: Base-Base interactions energy: -135.244 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.446 local terms energy: -81.253920 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -118.728697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.728697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.728697 (E_RNA) where: Base-Base interactions energy: -54.839 where: short stacking energy: -27.896 Base-Backbone interact. energy: -0.689 local terms energy: -63.201379 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: 1.561 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: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -388.297817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.297817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.297817 (E_RNA) where: Base-Base interactions energy: -278.499 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.358 local terms energy: -109.440433 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -17.065 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: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -369.533841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.533841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.533841 (E_RNA) where: Base-Base interactions energy: -254.394 where: short stacking energy: -100.017 Base-Backbone interact. energy: -0.557 local terms energy: -114.582847 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -355.583193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.583193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.583193 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -110.980 Base-Backbone interact. energy: -0.144 local terms energy: -124.181515 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -346.600327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.600327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.600327 (E_RNA) where: Base-Base interactions energy: -233.977 where: short stacking energy: -108.098 Base-Backbone interact. energy: -0.264 local terms energy: -112.359264 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -324.633628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.633628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.633628 (E_RNA) where: Base-Base interactions energy: -220.982 where: short stacking energy: -92.922 Base-Backbone interact. energy: -0.104 local terms energy: -103.547562 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -305.927077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.927077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.927077 (E_RNA) where: Base-Base interactions energy: -199.594 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.427 local terms energy: -105.906306 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -19.462 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: 486 Temperature: 1.200000 Total energy: -266.228746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.228746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.228746 (E_RNA) where: Base-Base interactions energy: -160.072 where: short stacking energy: -79.376 Base-Backbone interact. energy: -0.014 local terms energy: -106.142867 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -170.512406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.512406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.512406 (E_RNA) where: Base-Base interactions energy: -96.852 where: short stacking energy: -53.972 Base-Backbone interact. energy: -0.320 local terms energy: -73.339955 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -221.577283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.577283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.577283 (E_RNA) where: Base-Base interactions energy: -139.453 where: short stacking energy: -69.588 Base-Backbone interact. energy: 2.086 local terms energy: -84.211076 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -7.614 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -177.945636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.945636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.945636 (E_RNA) where: Base-Base interactions energy: -91.449 where: short stacking energy: -54.122 Base-Backbone interact. energy: -0.103 local terms energy: -86.393237 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -388.777754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.777754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.777754 (E_RNA) where: Base-Base interactions energy: -270.367 where: short stacking energy: -100.415 Base-Backbone interact. energy: -0.049 local terms energy: -118.361792 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -18.838 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: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -382.362317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.362317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.362317 (E_RNA) where: Base-Base interactions energy: -265.065 where: short stacking energy: -106.056 Base-Backbone interact. energy: -1.006 local terms energy: -116.291339 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -359.695039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.695039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.695039 (E_RNA) where: Base-Base interactions energy: -242.325 where: short stacking energy: -102.335 Base-Backbone interact. energy: -0.378 local terms energy: -116.992052 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -29.286 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: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -362.227395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.227395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.227395 (E_RNA) where: Base-Base interactions energy: -244.973 where: short stacking energy: -113.763 Base-Backbone interact. energy: -0.569 local terms energy: -116.685334 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -36.452 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: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -317.219553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.219553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.219553 (E_RNA) where: Base-Base interactions energy: -221.748 where: short stacking energy: -98.321 Base-Backbone interact. energy: -0.217 local terms energy: -95.254863 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -286.485055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.485055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.485055 (E_RNA) where: Base-Base interactions energy: -191.201 where: short stacking energy: -81.680 Base-Backbone interact. energy: -0.554 local terms energy: -94.729903 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -14.383 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -268.684060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.684060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.684060 (E_RNA) where: Base-Base interactions energy: -165.924 where: short stacking energy: -75.311 Base-Backbone interact. energy: -0.729 local terms energy: -102.030478 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -180.480241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.480241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.480241 (E_RNA) where: Base-Base interactions energy: -104.133 where: short stacking energy: -68.740 Base-Backbone interact. energy: -0.179 local terms energy: -76.167637 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -162.273183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.273183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.273183 (E_RNA) where: Base-Base interactions energy: -90.391 where: short stacking energy: -55.474 Base-Backbone interact. energy: -0.973 local terms energy: -70.908575 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -175.082409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.082409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.082409 (E_RNA) where: Base-Base interactions energy: -107.063 where: short stacking energy: -47.801 Base-Backbone interact. energy: 1.864 local terms energy: -69.883312 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -2.796 tors. eta vs tors. theta energy: -9.432 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: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -378.608078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.608078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.608078 (E_RNA) where: Base-Base interactions energy: -254.649 where: short stacking energy: -98.987 Base-Backbone interact. energy: -0.669 local terms energy: -123.290108 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -383.117842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.117842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.117842 (E_RNA) where: Base-Base interactions energy: -268.117 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.460 local terms energy: -114.540295 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -19.079 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: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -363.101267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.101267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.101267 (E_RNA) where: Base-Base interactions energy: -242.870 where: short stacking energy: -116.896 Base-Backbone interact. energy: -2.378 local terms energy: -117.853176 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -352.473695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.473695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.473695 (E_RNA) where: Base-Base interactions energy: -241.517 where: short stacking energy: -116.515 Base-Backbone interact. energy: -0.392 local terms energy: -110.564671 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -33.406 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: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -328.400379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.400379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.400379 (E_RNA) where: Base-Base interactions energy: -221.563 where: short stacking energy: -98.849 Base-Backbone interact. energy: -0.163 local terms energy: -106.674366 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -312.545254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.545254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.545254 (E_RNA) where: Base-Base interactions energy: -230.613 where: short stacking energy: -76.922 Base-Backbone interact. energy: 1.125 local terms energy: -83.056614 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -282.040978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.040978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.040978 (E_RNA) where: Base-Base interactions energy: -183.280 where: short stacking energy: -96.964 Base-Backbone interact. energy: -0.003 local terms energy: -98.758063 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -126.211502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.211502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.211502 (E_RNA) where: Base-Base interactions energy: -53.925 where: short stacking energy: -37.411 Base-Backbone interact. energy: -0.442 local terms energy: -71.844350 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: 2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -161.330898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.330898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.330898 (E_RNA) where: Base-Base interactions energy: -82.581 where: short stacking energy: -49.144 Base-Backbone interact. energy: 0.061 local terms energy: -78.810944 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -141.176104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.176104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.176104 (E_RNA) where: Base-Base interactions energy: -69.183 where: short stacking energy: -36.913 Base-Backbone interact. energy: -0.203 local terms energy: -71.789355 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -380.401591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.401591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.401591 (E_RNA) where: Base-Base interactions energy: -262.397 where: short stacking energy: -105.383 Base-Backbone interact. energy: -0.819 local terms energy: -117.185257 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -383.970579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.970579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.970579 (E_RNA) where: Base-Base interactions energy: -267.536 where: short stacking energy: -103.435 Base-Backbone interact. energy: -1.683 local terms energy: -114.752308 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -15.468 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: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -359.186868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.186868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.186868 (E_RNA) where: Base-Base interactions energy: -252.005 where: short stacking energy: -107.751 Base-Backbone interact. energy: -0.341 local terms energy: -106.841407 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -341.003293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.003293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.003293 (E_RNA) where: Base-Base interactions energy: -231.444 where: short stacking energy: -96.408 Base-Backbone interact. energy: -0.077 local terms energy: -109.482405 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -321.357064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.357064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.357064 (E_RNA) where: Base-Base interactions energy: -214.089 where: short stacking energy: -91.927 Base-Backbone interact. energy: -0.915 local terms energy: -106.353849 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -272.648029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.648029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.648029 (E_RNA) where: Base-Base interactions energy: -175.461 where: short stacking energy: -84.956 Base-Backbone interact. energy: -0.508 local terms energy: -96.678884 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -318.544491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.544491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.544491 (E_RNA) where: Base-Base interactions energy: -224.732 where: short stacking energy: -82.639 Base-Backbone interact. energy: -0.576 local terms energy: -93.236745 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -15.368 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: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -122.845429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.845429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.845429 (E_RNA) where: Base-Base interactions energy: -58.606 where: short stacking energy: -43.043 Base-Backbone interact. energy: -0.238 local terms energy: -64.000874 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -4.192 tors. eta vs tors. theta energy: -1.509 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: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -120.714424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.714424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.714424 (E_RNA) where: Base-Base interactions energy: -41.196 where: short stacking energy: -39.833 Base-Backbone interact. energy: -1.003 local terms energy: -78.516027 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -5.361 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: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -111.388659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.388659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.388659 (E_RNA) where: Base-Base interactions energy: -52.131 where: short stacking energy: -41.118 Base-Backbone interact. energy: -0.289 local terms energy: -58.968526 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -0.265 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: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -388.790392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.790392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.790392 (E_RNA) where: Base-Base interactions energy: -269.080 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.286 local terms energy: -119.424515 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -32.025 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: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -373.575808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.575808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.575808 (E_RNA) where: Base-Base interactions energy: -252.716 where: short stacking energy: -100.660 Base-Backbone interact. energy: -0.471 local terms energy: -120.388485 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -21.944 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: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -352.356969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.356969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.356969 (E_RNA) where: Base-Base interactions energy: -232.119 where: short stacking energy: -112.764 Base-Backbone interact. energy: -0.438 local terms energy: -119.799643 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -347.998028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.998028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.998028 (E_RNA) where: Base-Base interactions energy: -229.449 where: short stacking energy: -107.986 Base-Backbone interact. energy: -0.796 local terms energy: -117.753110 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -17.632 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: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -330.752009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.752009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.752009 (E_RNA) where: Base-Base interactions energy: -223.478 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.622 local terms energy: -106.651890 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -270.405297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.405297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.405297 (E_RNA) where: Base-Base interactions energy: -181.178 where: short stacking energy: -89.392 Base-Backbone interact. energy: -0.305 local terms energy: -88.922751 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -319.324775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.324775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.324775 (E_RNA) where: Base-Base interactions energy: -217.774 where: short stacking energy: -90.268 Base-Backbone interact. energy: -0.088 local terms energy: -101.462659 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -23.958 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: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -168.660983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.660983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.660983 (E_RNA) where: Base-Base interactions energy: -100.002 where: short stacking energy: -47.391 Base-Backbone interact. energy: 5.428 local terms energy: -74.087652 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -128.151283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.151283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.151283 (E_RNA) where: Base-Base interactions energy: -55.320 where: short stacking energy: -23.791 Base-Backbone interact. energy: -0.355 local terms energy: -72.475368 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -132.537181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.537181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.537181 (E_RNA) where: Base-Base interactions energy: -46.757 where: short stacking energy: -44.132 Base-Backbone interact. energy: -0.271 local terms energy: -85.509393 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -13.250 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: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -379.767222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.767222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.767222 (E_RNA) where: Base-Base interactions energy: -253.709 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.644 local terms energy: -125.414836 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -31.705 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: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -365.864467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.864467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.864467 (E_RNA) where: Base-Base interactions energy: -247.520 where: short stacking energy: -114.962 Base-Backbone interact. energy: -0.714 local terms energy: -117.629757 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -366.246589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.246589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.246589 (E_RNA) where: Base-Base interactions energy: -254.323 where: short stacking energy: -100.532 Base-Backbone interact. energy: -1.403 local terms energy: -110.520160 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -356.897735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.897735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.897735 (E_RNA) where: Base-Base interactions energy: -243.799 where: short stacking energy: -108.193 Base-Backbone interact. energy: -1.893 local terms energy: -111.205464 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -30.251 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: 491 Temperature: 1.100000 Total energy: -334.797427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.797427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.797427 (E_RNA) where: Base-Base interactions energy: -231.028 where: short stacking energy: -110.745 Base-Backbone interact. energy: -0.044 local terms energy: -103.724641 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -31.611 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: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -321.070155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.070155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.070155 (E_RNA) where: Base-Base interactions energy: -221.688 where: short stacking energy: -99.198 Base-Backbone interact. energy: -0.113 local terms energy: -99.269807 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -12.244 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: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -262.169424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.169424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.169424 (E_RNA) where: Base-Base interactions energy: -166.144 where: short stacking energy: -77.031 Base-Backbone interact. energy: -0.110 local terms energy: -95.915311 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -172.722226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.722226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.722226 (E_RNA) where: Base-Base interactions energy: -95.709 where: short stacking energy: -44.220 Base-Backbone interact. energy: -0.314 local terms energy: -76.698729 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -107.874213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.874213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.874213 (E_RNA) where: Base-Base interactions energy: -46.667 where: short stacking energy: -46.667 Base-Backbone interact. energy: -0.268 local terms energy: -60.939087 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -6.475 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: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -122.047270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.047270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.047270 (E_RNA) where: Base-Base interactions energy: -54.128 where: short stacking energy: -50.220 Base-Backbone interact. energy: 3.215 local terms energy: -71.134271 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -10.317 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: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -371.329697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.329697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.329697 (E_RNA) where: Base-Base interactions energy: -253.435 where: short stacking energy: -99.385 Base-Backbone interact. energy: -0.400 local terms energy: -117.494415 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -358.357603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.357603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.357603 (E_RNA) where: Base-Base interactions energy: -240.328 where: short stacking energy: -115.188 Base-Backbone interact. energy: -0.672 local terms energy: -117.357239 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -366.966953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.966953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.966953 (E_RNA) where: Base-Base interactions energy: -255.513 where: short stacking energy: -99.731 Base-Backbone interact. energy: -0.225 local terms energy: -111.229014 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -24.762 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: 492 Temperature: 1.050000 Total energy: -347.932689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.932689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.932689 (E_RNA) where: Base-Base interactions energy: -235.538 where: short stacking energy: -98.137 Base-Backbone interact. energy: -0.819 local terms energy: -111.575495 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -325.436364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.436364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.436364 (E_RNA) where: Base-Base interactions energy: -226.600 where: short stacking energy: -93.733 Base-Backbone interact. energy: 2.315 local terms energy: -101.151321 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -16.535 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: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -335.918765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.918765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.918765 (E_RNA) where: Base-Base interactions energy: -230.235 where: short stacking energy: -91.740 Base-Backbone interact. energy: -0.243 local terms energy: -105.440844 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -24.203 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: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -257.200570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.200570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.200570 (E_RNA) where: Base-Base interactions energy: -165.268 where: short stacking energy: -82.461 Base-Backbone interact. energy: -0.170 local terms energy: -91.762587 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -19.201 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: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -166.684691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.684691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.684691 (E_RNA) where: Base-Base interactions energy: -75.288 where: short stacking energy: -54.317 Base-Backbone interact. energy: -0.702 local terms energy: -90.694908 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -11.128 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: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -114.394799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.394799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.394799 (E_RNA) where: Base-Base interactions energy: -42.277 where: short stacking energy: -42.277 Base-Backbone interact. energy: -0.037 local terms energy: -72.080348 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -105.084347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.084347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.084347 (E_RNA) where: Base-Base interactions energy: -37.751 where: short stacking energy: -36.555 Base-Backbone interact. energy: 1.478 local terms energy: -68.811206 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: 3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -376.617400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.617400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.617400 (E_RNA) where: Base-Base interactions energy: -251.227 where: short stacking energy: -103.565 Base-Backbone interact. energy: -0.827 local terms energy: -124.563336 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -366.785812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.785812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.785812 (E_RNA) where: Base-Base interactions energy: -251.117 where: short stacking energy: -100.873 Base-Backbone interact. energy: -0.346 local terms energy: -115.322795 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -17.018 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: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -345.580338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.580338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.580338 (E_RNA) where: Base-Base interactions energy: -230.749 where: short stacking energy: -108.536 Base-Backbone interact. energy: -0.277 local terms energy: -114.554228 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -15.890 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: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -315.299241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.299241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.299241 (E_RNA) where: Base-Base interactions energy: -222.832 where: short stacking energy: -94.084 Base-Backbone interact. energy: -0.218 local terms energy: -92.248898 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -338.108878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.108878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.108878 (E_RNA) where: Base-Base interactions energy: -223.745 where: short stacking energy: -103.916 Base-Backbone interact. energy: -0.357 local terms energy: -114.006676 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -328.068083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.068083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.068083 (E_RNA) where: Base-Base interactions energy: -214.584 where: short stacking energy: -100.396 Base-Backbone interact. energy: -0.973 local terms energy: -112.510774 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -13.789 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: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -272.725635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.725635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.725635 (E_RNA) where: Base-Base interactions energy: -172.201 where: short stacking energy: -92.181 Base-Backbone interact. energy: -0.333 local terms energy: -100.192000 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -153.621083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.621083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.621083 (E_RNA) where: Base-Base interactions energy: -71.820 where: short stacking energy: -51.555 Base-Backbone interact. energy: -0.676 local terms energy: -81.124777 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -117.838711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.838711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.838711 (E_RNA) where: Base-Base interactions energy: -40.076 where: short stacking energy: -39.671 Base-Backbone interact. energy: -0.269 local terms energy: -77.493141 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -6.631 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: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -110.058206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.058206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.058206 (E_RNA) where: Base-Base interactions energy: -48.849 where: short stacking energy: -46.553 Base-Backbone interact. energy: -0.153 local terms energy: -61.056639 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -375.454263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.454263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.454263 (E_RNA) where: Base-Base interactions energy: -257.258 where: short stacking energy: -100.565 Base-Backbone interact. energy: -0.429 local terms energy: -117.767247 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -366.155263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.155263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.155263 (E_RNA) where: Base-Base interactions energy: -261.345 where: short stacking energy: -106.094 Base-Backbone interact. energy: 0.458 local terms energy: -105.268332 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -18.021 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: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -342.808909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.808909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.808909 (E_RNA) where: Base-Base interactions energy: -230.135 where: short stacking energy: -101.186 Base-Backbone interact. energy: -0.020 local terms energy: -112.654229 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -349.062859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.062859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.062859 (E_RNA) where: Base-Base interactions energy: -231.399 where: short stacking energy: -102.569 Base-Backbone interact. energy: -0.468 local terms energy: -117.195248 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -332.600414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.600414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.600414 (E_RNA) where: Base-Base interactions energy: -230.563 where: short stacking energy: -97.323 Base-Backbone interact. energy: -0.276 local terms energy: -101.760731 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -314.974752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.974752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.974752 (E_RNA) where: Base-Base interactions energy: -207.154 where: short stacking energy: -93.078 Base-Backbone interact. energy: -0.169 local terms energy: -107.651471 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -265.613558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.613558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.613558 (E_RNA) where: Base-Base interactions energy: -161.149 where: short stacking energy: -77.131 Base-Backbone interact. energy: -0.110 local terms energy: -104.354484 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -19.485 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: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -126.013417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.013417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.013417 (E_RNA) where: Base-Base interactions energy: -44.672 where: short stacking energy: -44.672 Base-Backbone interact. energy: -0.387 local terms energy: -80.954192 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -120.553977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.553977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.553977 (E_RNA) where: Base-Base interactions energy: -45.987 where: short stacking energy: -37.365 Base-Backbone interact. energy: -0.361 local terms energy: -74.205508 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -1.610 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: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -117.841807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.841807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.841807 (E_RNA) where: Base-Base interactions energy: -46.918 where: short stacking energy: -41.034 Base-Backbone interact. energy: -0.560 local terms energy: -70.363087 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -372.642186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.642186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.642186 (E_RNA) where: Base-Base interactions energy: -257.019 where: short stacking energy: -100.670 Base-Backbone interact. energy: 1.244 local terms energy: -116.866451 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -18.324 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: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -365.561232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.561232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.561232 (E_RNA) where: Base-Base interactions energy: -248.333 where: short stacking energy: -98.881 Base-Backbone interact. energy: -0.519 local terms energy: -116.709125 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -28.958 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: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -351.983662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.983662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.983662 (E_RNA) where: Base-Base interactions energy: -234.625 where: short stacking energy: -114.157 Base-Backbone interact. energy: -0.010 local terms energy: -117.348645 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -339.244365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.244365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.244365 (E_RNA) where: Base-Base interactions energy: -227.531 where: short stacking energy: -105.606 Base-Backbone interact. energy: -0.108 local terms energy: -111.605766 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -17.846 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: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -335.460908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.460908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.460908 (E_RNA) where: Base-Base interactions energy: -224.489 where: short stacking energy: -102.117 Base-Backbone interact. energy: -0.007 local terms energy: -110.964299 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -317.862962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.862962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.862962 (E_RNA) where: Base-Base interactions energy: -217.312 where: short stacking energy: -78.199 Base-Backbone interact. energy: 0.001 local terms energy: -100.551396 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -16.261 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: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -259.112006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.112006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.112006 (E_RNA) where: Base-Base interactions energy: -166.025 where: short stacking energy: -82.424 Base-Backbone interact. energy: -0.158 local terms energy: -92.929510 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -122.940902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.940902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.940902 (E_RNA) where: Base-Base interactions energy: -47.238 where: short stacking energy: -38.827 Base-Backbone interact. energy: -0.194 local terms energy: -75.509117 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -118.711530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.711530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.711530 (E_RNA) where: Base-Base interactions energy: -52.252 where: short stacking energy: -46.407 Base-Backbone interact. energy: -0.430 local terms energy: -66.029841 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -131.347447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.347447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.347447 (E_RNA) where: Base-Base interactions energy: -60.845 where: short stacking energy: -25.698 Base-Backbone interact. energy: -0.330 local terms energy: -70.172426 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -14.624 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: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -370.457091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.457091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.457091 (E_RNA) where: Base-Base interactions energy: -250.554 where: short stacking energy: -98.370 Base-Backbone interact. energy: 0.261 local terms energy: -120.164040 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -374.889359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.889359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.889359 (E_RNA) where: Base-Base interactions energy: -258.561 where: short stacking energy: -101.619 Base-Backbone interact. energy: -0.640 local terms energy: -115.688598 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -345.849778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.849778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.849778 (E_RNA) where: Base-Base interactions energy: -233.095 where: short stacking energy: -95.527 Base-Backbone interact. energy: -0.098 local terms energy: -112.656396 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -14.721 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: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -333.079076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.079076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.079076 (E_RNA) where: Base-Base interactions energy: -223.063 where: short stacking energy: -104.126 Base-Backbone interact. energy: -0.068 local terms energy: -109.947825 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -325.451590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.451590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.451590 (E_RNA) where: Base-Base interactions energy: -211.864 where: short stacking energy: -97.779 Base-Backbone interact. energy: -0.267 local terms energy: -113.320523 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -25.956 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: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -334.639857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.639857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.639857 (E_RNA) where: Base-Base interactions energy: -231.324 where: short stacking energy: -88.843 Base-Backbone interact. energy: -0.219 local terms energy: -103.096583 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -15.772 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: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -267.460864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.460864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.460864 (E_RNA) where: Base-Base interactions energy: -171.013 where: short stacking energy: -86.445 Base-Backbone interact. energy: -0.242 local terms energy: -96.206063 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -131.876274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.876274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.876274 (E_RNA) where: Base-Base interactions energy: -58.681 where: short stacking energy: -48.903 Base-Backbone interact. energy: -0.342 local terms energy: -72.853293 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -110.408824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.408824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.408824 (E_RNA) where: Base-Base interactions energy: -47.891 where: short stacking energy: -40.827 Base-Backbone interact. energy: -0.453 local terms energy: -62.065447 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: 2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -124.540601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.540601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.540601 (E_RNA) where: Base-Base interactions energy: -45.358 where: short stacking energy: -32.324 Base-Backbone interact. energy: -0.331 local terms energy: -78.851741 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -368.308794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.308794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.308794 (E_RNA) where: Base-Base interactions energy: -247.868 where: short stacking energy: -94.700 Base-Backbone interact. energy: -0.967 local terms energy: -119.474686 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -26.858 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: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -368.347131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.347131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.347131 (E_RNA) where: Base-Base interactions energy: -250.647 where: short stacking energy: -99.359 Base-Backbone interact. energy: -0.203 local terms energy: -117.496906 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -14.447 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: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -330.334617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.334617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.334617 (E_RNA) where: Base-Base interactions energy: -220.447 where: short stacking energy: -92.283 Base-Backbone interact. energy: -0.118 local terms energy: -109.769483 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -345.872859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.872859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.872859 (E_RNA) where: Base-Base interactions energy: -226.664 where: short stacking energy: -99.818 Base-Backbone interact. energy: -1.095 local terms energy: -118.113417 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -336.972329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.972329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.972329 (E_RNA) where: Base-Base interactions energy: -231.212 where: short stacking energy: -104.975 Base-Backbone interact. energy: -0.377 local terms energy: -105.383535 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -10.914 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: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -346.088197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.088197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.088197 (E_RNA) where: Base-Base interactions energy: -235.472 where: short stacking energy: -92.389 Base-Backbone interact. energy: -0.451 local terms energy: -110.164309 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -253.585490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.585490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.585490 (E_RNA) where: Base-Base interactions energy: -160.631 where: short stacking energy: -77.185 Base-Backbone interact. energy: -0.011 local terms energy: -92.943835 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -128.733228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.733228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.733228 (E_RNA) where: Base-Base interactions energy: -65.435 where: short stacking energy: -46.633 Base-Backbone interact. energy: -0.007 local terms energy: -63.291228 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -112.194595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.194595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.194595 (E_RNA) where: Base-Base interactions energy: -45.084 where: short stacking energy: -31.391 Base-Backbone interact. energy: 0.842 local terms energy: -67.953319 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -110.368300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.368300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.368300 (E_RNA) where: Base-Base interactions energy: -40.500 where: short stacking energy: -40.500 Base-Backbone interact. energy: 0.200 local terms energy: -70.068101 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -374.777851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.777851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.777851 (E_RNA) where: Base-Base interactions energy: -261.124 where: short stacking energy: -104.674 Base-Backbone interact. energy: -0.327 local terms energy: -113.326974 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -370.358603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.358603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.358603 (E_RNA) where: Base-Base interactions energy: -250.691 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.737 local terms energy: -118.930448 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -28.007 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: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -343.479173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.479173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.479173 (E_RNA) where: Base-Base interactions energy: -229.910 where: short stacking energy: -107.349 Base-Backbone interact. energy: -1.461 local terms energy: -112.108497 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -333.758182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.758182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.758182 (E_RNA) where: Base-Base interactions energy: -219.264 where: short stacking energy: -86.206 Base-Backbone interact. energy: -0.156 local terms energy: -114.337362 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -346.033981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.033981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.033981 (E_RNA) where: Base-Base interactions energy: -235.790 where: short stacking energy: -90.118 Base-Backbone interact. energy: -0.684 local terms energy: -109.559825 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -315.599822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.599822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.599822 (E_RNA) where: Base-Base interactions energy: -225.532 where: short stacking energy: -88.902 Base-Backbone interact. energy: -0.148 local terms energy: -89.919572 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -287.068430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.068430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.068430 (E_RNA) where: Base-Base interactions energy: -196.428 where: short stacking energy: -98.166 Base-Backbone interact. energy: 0.422 local terms energy: -91.062619 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -147.022552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.022552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.022552 (E_RNA) where: Base-Base interactions energy: -82.160 where: short stacking energy: -41.037 Base-Backbone interact. energy: -0.119 local terms energy: -64.744174 where: bonds (distance) C4'-P energy: -7.209 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -5.262 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: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -125.347944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.347944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.347944 (E_RNA) where: Base-Base interactions energy: -50.454 where: short stacking energy: -37.927 Base-Backbone interact. energy: -0.319 local terms energy: -74.574996 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -113.930638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.930638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.930638 (E_RNA) where: Base-Base interactions energy: -54.589 where: short stacking energy: -45.557 Base-Backbone interact. energy: -0.141 local terms energy: -59.200202 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -370.769294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.769294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.769294 (E_RNA) where: Base-Base interactions energy: -254.029 where: short stacking energy: -105.165 Base-Backbone interact. energy: -0.287 local terms energy: -116.453332 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -27.509 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: 499 Temperature: 0.950000 Total energy: -368.615567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.615567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.615567 (E_RNA) where: Base-Base interactions energy: -257.922 where: short stacking energy: -103.208 Base-Backbone interact. energy: -0.321 local terms energy: -110.372813 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -342.928063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.928063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.928063 (E_RNA) where: Base-Base interactions energy: -226.031 where: short stacking energy: -103.694 Base-Backbone interact. energy: 0.779 local terms energy: -117.675539 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -351.209186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.209186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.209186 (E_RNA) where: Base-Base interactions energy: -234.411 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.586 local terms energy: -116.212505 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -323.061556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.061556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.061556 (E_RNA) where: Base-Base interactions energy: -215.829 where: short stacking energy: -97.734 Base-Backbone interact. energy: -0.061 local terms energy: -107.171908 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -318.546711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.546711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.546711 (E_RNA) where: Base-Base interactions energy: -220.267 where: short stacking energy: -93.104 Base-Backbone interact. energy: 0.213 local terms energy: -98.492821 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -278.100482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.100482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.100482 (E_RNA) where: Base-Base interactions energy: -188.032 where: short stacking energy: -94.224 Base-Backbone interact. energy: -0.292 local terms energy: -89.776643 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -154.571826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.571826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.571826 (E_RNA) where: Base-Base interactions energy: -83.585 where: short stacking energy: -47.844 Base-Backbone interact. energy: -0.347 local terms energy: -70.640610 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -123.958370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.958370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.958370 (E_RNA) where: Base-Base interactions energy: -58.762 where: short stacking energy: -42.161 Base-Backbone interact. energy: -0.524 local terms energy: -64.673050 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -2.180 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: 499 Temperature: 1.350000 Total energy: -134.444505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.444505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.444505 (E_RNA) where: Base-Base interactions energy: -58.942 where: short stacking energy: -55.953 Base-Backbone interact. energy: -0.298 local terms energy: -75.204219 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -372.265050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.265050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.265050 (E_RNA) where: Base-Base interactions energy: -255.563 where: short stacking energy: -106.221 Base-Backbone interact. energy: -0.628 local terms energy: -116.074208 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -366.184703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.184703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.184703 (E_RNA) where: Base-Base interactions energy: -255.035 where: short stacking energy: -97.978 Base-Backbone interact. energy: -0.486 local terms energy: -110.663800 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -362.448660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.448660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.448660 (E_RNA) where: Base-Base interactions energy: -252.032 where: short stacking energy: -101.929 Base-Backbone interact. energy: -0.106 local terms energy: -110.309739 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -27.700 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: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -343.423197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.423197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.423197 (E_RNA) where: Base-Base interactions energy: -231.163 where: short stacking energy: -105.795 Base-Backbone interact. energy: -0.639 local terms energy: -111.621305 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -327.902661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.902661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.902661 (E_RNA) where: Base-Base interactions energy: -218.819 where: short stacking energy: -96.052 Base-Backbone interact. energy: -1.048 local terms energy: -108.035977 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -27.411 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: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -328.896072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.896072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.896072 (E_RNA) where: Base-Base interactions energy: -225.998 where: short stacking energy: -107.098 Base-Backbone interact. energy: 0.377 local terms energy: -103.274898 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -29.983 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: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -260.409685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.409685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.409685 (E_RNA) where: Base-Base interactions energy: -173.014 where: short stacking energy: -82.250 Base-Backbone interact. energy: -0.442 local terms energy: -86.954239 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -151.221685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.221685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.221685 (E_RNA) where: Base-Base interactions energy: -84.410 where: short stacking energy: -37.352 Base-Backbone interact. energy: -0.198 local terms energy: -66.613762 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -158.795285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.795285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.795285 (E_RNA) where: Base-Base interactions energy: -93.199 where: short stacking energy: -54.759 Base-Backbone interact. energy: 0.185 local terms energy: -65.780798 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -110.083729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.083729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.083729 (E_RNA) where: Base-Base interactions energy: -45.928 where: short stacking energy: -30.659 Base-Backbone interact. energy: -0.677 local terms energy: -63.479102 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: 2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -377.769524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.769524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.769524 (E_RNA) where: Base-Base interactions energy: -258.025 where: short stacking energy: -101.390 Base-Backbone interact. energy: -0.272 local terms energy: -119.471972 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -360.128199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.128199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.128199 (E_RNA) where: Base-Base interactions energy: -253.192 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.924 local terms energy: -106.011613 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -362.554230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.554230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.554230 (E_RNA) where: Base-Base interactions energy: -252.762 where: short stacking energy: -103.543 Base-Backbone interact. energy: -0.103 local terms energy: -109.688982 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -29.753 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: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -333.260492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.260492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.260492 (E_RNA) where: Base-Base interactions energy: -225.314 where: short stacking energy: -103.047 Base-Backbone interact. energy: -0.658 local terms energy: -107.289089 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -317.461270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.461270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.461270 (E_RNA) where: Base-Base interactions energy: -218.596 where: short stacking energy: -100.235 Base-Backbone interact. energy: -0.464 local terms energy: -98.401099 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -334.826438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.826438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.826438 (E_RNA) where: Base-Base interactions energy: -233.068 where: short stacking energy: -99.119 Base-Backbone interact. energy: 0.592 local terms energy: -102.350007 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -31.580 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: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -286.205315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.205315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.205315 (E_RNA) where: Base-Base interactions energy: -191.865 where: short stacking energy: -87.239 Base-Backbone interact. energy: -0.548 local terms energy: -93.792683 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -178.072476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.072476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.072476 (E_RNA) where: Base-Base interactions energy: -110.578 where: short stacking energy: -75.633 Base-Backbone interact. energy: 2.337 local terms energy: -69.832003 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -126.273469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.273469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.273469 (E_RNA) where: Base-Base interactions energy: -52.895 where: short stacking energy: -37.621 Base-Backbone interact. energy: -0.305 local terms energy: -73.073357 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -120.472795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.472795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.472795 (E_RNA) where: Base-Base interactions energy: -59.164 where: short stacking energy: -34.381 Base-Backbone interact. energy: -0.669 local terms energy: -60.640542 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: 1.899 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 22759159 moves confirmed later: 26952060 all moves confirmed: 49711219 percent of confirmed moves: 6.213902 current total energy: -345.649926 recalc. total energy: -345.649926 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 19255297 moves confirmed later: 21970546 all moves confirmed: 41225843 percent of confirmed moves: 5.153230 current total energy: -317.380638 recalc. total energy: -317.380638 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17803340 moves confirmed later: 20433254 all moves confirmed: 38236594 percent of confirmed moves: 4.779574 current total energy: -305.584043 recalc. total energy: -305.584043 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 21901280 moves confirmed later: 25611951 all moves confirmed: 47513231 percent of confirmed moves: 5.939154 current total energy: -283.585600 recalc. total energy: -283.585600 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 27169370 moves confirmed later: 32632927 all moves confirmed: 59802297 percent of confirmed moves: 7.475287 current total energy: -293.655238 recalc. total energy: -293.655238 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 28208419 moves confirmed later: 33848114 all moves confirmed: 62056533 percent of confirmed moves: 7.757067 current total energy: -273.956927 recalc. total energy: -273.956927 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 19917455 moves confirmed later: 22909050 all moves confirmed: 42826505 percent of confirmed moves: 5.353313 current total energy: -233.383305 recalc. total energy: -233.383305 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 30474113 moves confirmed later: 36668079 all moves confirmed: 67142192 percent of confirmed moves: 8.392774 current total energy: -135.794963 recalc. total energy: -135.794963 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 32498207 moves confirmed later: 39377304 all moves confirmed: 71875511 percent of confirmed moves: 8.984439 current total energy: -62.902255 recalc. total energy: -62.902255 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 27286276 moves confirmed later: 32614487 all moves confirmed: 59900763 percent of confirmed moves: 7.487595 current total energy: -66.975684 recalc. total energy: -66.975684 out arg RESULTS//1/16779_5_TR-8c635782_01 Time of doing 8000000 iterations: 4181.737 seconds