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-2d9f802b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-2d9f802b/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-2d9f802b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-2d9f802b/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-2d9f802b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-2d9f802b/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-2d9f802b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-2d9f802b/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-2d9f802b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-2d9f802b/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-2d9f802b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-2d9f802b/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-2d9f802b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-2d9f802b/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-2d9f802b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-2d9f802b/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-2d9f802b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-2d9f802b/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-2d9f802b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-2d9f802b/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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -217.523980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.523980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.523980 (E_RNA) where: Base-Base interactions energy: -127.755 where: short stacking energy: -73.642 Base-Backbone interact. energy: -0.927 local terms energy: -88.841979 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -188.498656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.498656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.498656 (E_RNA) where: Base-Base interactions energy: -93.105 where: short stacking energy: -68.118 Base-Backbone interact. energy: -0.635 local terms energy: -94.759540 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -257.423351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.423351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.423351 (E_RNA) where: Base-Base interactions energy: -150.390 where: short stacking energy: -80.982 Base-Backbone interact. energy: -0.645 local terms energy: -106.388123 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -217.379883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.379883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.379883 (E_RNA) where: Base-Base interactions energy: -126.547 where: short stacking energy: -59.152 Base-Backbone interact. energy: -1.658 local terms energy: -89.175552 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -234.055828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.055828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.055828 (E_RNA) where: Base-Base interactions energy: -142.356 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.492 local terms energy: -91.208057 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -173.261500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.261500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.261500 (E_RNA) where: Base-Base interactions energy: -82.510 where: short stacking energy: -55.969 Base-Backbone interact. energy: 0.847 local terms energy: -91.598193 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -9.897 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: 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -280.064711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.064711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.064711 (E_RNA) where: Base-Base interactions energy: -172.449 where: short stacking energy: -95.288 Base-Backbone interact. energy: 0.298 local terms energy: -107.913662 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -188.391183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.391183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.391183 (E_RNA) where: Base-Base interactions energy: -92.289 where: short stacking energy: -61.704 Base-Backbone interact. energy: -0.644 local terms energy: -95.458633 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -255.534238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.534238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.534238 (E_RNA) where: Base-Base interactions energy: -159.542 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.468 local terms energy: -95.524721 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -241.386217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.386217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.386217 (E_RNA) where: Base-Base interactions energy: -143.400 where: short stacking energy: -77.055 Base-Backbone interact. energy: -0.030 local terms energy: -97.956195 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -136.686841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.686841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.686841 (E_RNA) where: Base-Base interactions energy: -61.702 where: short stacking energy: -52.535 Base-Backbone interact. energy: -0.226 local terms energy: -74.758840 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -329.828238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.828238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.828238 (E_RNA) where: Base-Base interactions energy: -205.585 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.091 local terms energy: -124.152446 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -36.697 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -279.896299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.896299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.896299 (E_RNA) where: Base-Base interactions energy: -174.667 where: short stacking energy: -96.405 Base-Backbone interact. energy: 0.175 local terms energy: -105.404042 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -245.974272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.974272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.974272 (E_RNA) where: Base-Base interactions energy: -152.687 where: short stacking energy: -87.173 Base-Backbone interact. energy: 1.009 local terms energy: -94.295623 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -145.185668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.185668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.185668 (E_RNA) where: Base-Base interactions energy: -59.199 where: short stacking energy: -42.084 Base-Backbone interact. energy: -1.180 local terms energy: -84.806054 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -324.047234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.047234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.047234 (E_RNA) where: Base-Base interactions energy: -211.570 where: short stacking energy: -117.602 Base-Backbone interact. energy: 0.125 local terms energy: -112.601953 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -298.332425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.332425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.332425 (E_RNA) where: Base-Base interactions energy: -187.393 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.872 local terms energy: -110.067201 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -281.160186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.160186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.160186 (E_RNA) where: Base-Base interactions energy: -172.445 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.344 local terms energy: -108.371395 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -233.592667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.592667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.592667 (E_RNA) where: Base-Base interactions energy: -130.134 where: short stacking energy: -65.467 Base-Backbone interact. energy: -1.779 local terms energy: -101.680183 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -145.083086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.083086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.083086 (E_RNA) where: Base-Base interactions energy: -61.107 where: short stacking energy: -46.300 Base-Backbone interact. energy: -0.133 local terms energy: -83.843281 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -317.574405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.574405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.574405 (E_RNA) where: Base-Base interactions energy: -200.648 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.339 local terms energy: -116.586978 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -311.196387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.196387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.196387 (E_RNA) where: Base-Base interactions energy: -202.572 where: short stacking energy: -88.864 Base-Backbone interact. energy: -0.636 local terms energy: -107.987782 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -15.312 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: 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -242.307094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.307094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.307094 (E_RNA) where: Base-Base interactions energy: -154.941 where: short stacking energy: -75.086 Base-Backbone interact. energy: -1.391 local terms energy: -85.975698 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -252.573006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.573006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.573006 (E_RNA) where: Base-Base interactions energy: -154.416 where: short stacking energy: -84.010 Base-Backbone interact. energy: -0.288 local terms energy: -97.868463 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -255.448729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.448729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.448729 (E_RNA) where: Base-Base interactions energy: -168.984 where: short stacking energy: -55.818 Base-Backbone interact. energy: -0.969 local terms energy: -85.495877 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -158.375554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.375554 (E_RNA) where: Base-Base interactions energy: -74.635 where: short stacking energy: -50.119 Base-Backbone interact. energy: -0.666 local terms energy: -83.074260 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -329.972071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.972071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.972071 (E_RNA) where: Base-Base interactions energy: -211.273 where: short stacking energy: -108.627 Base-Backbone interact. energy: -1.166 local terms energy: -117.532781 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -305.186771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.186771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.186771 (E_RNA) where: Base-Base interactions energy: -199.035 where: short stacking energy: -88.885 Base-Backbone interact. energy: -0.581 local terms energy: -105.570149 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -242.999794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.999794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.999794 (E_RNA) where: Base-Base interactions energy: -151.891 where: short stacking energy: -72.968 Base-Backbone interact. energy: 0.479 local terms energy: -91.587334 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -283.946109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.946109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.946109 (E_RNA) where: Base-Base interactions energy: -183.687 where: short stacking energy: -88.931 Base-Backbone interact. energy: -0.151 local terms energy: -100.107879 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -282.516124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.516124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.516124 (E_RNA) where: Base-Base interactions energy: -182.193 where: short stacking energy: -89.575 Base-Backbone interact. energy: -0.004 local terms energy: -100.319414 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -151.710524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.710524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.710524 (E_RNA) where: Base-Base interactions energy: -63.541 where: short stacking energy: -49.776 Base-Backbone interact. energy: -0.151 local terms energy: -88.018797 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -316.681158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.681158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.681158 (E_RNA) where: Base-Base interactions energy: -214.213 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.740 local terms energy: -101.728117 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -12.351 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: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -317.544121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.544121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.544121 (E_RNA) where: Base-Base interactions energy: -201.133 where: short stacking energy: -86.309 Base-Backbone interact. energy: -0.333 local terms energy: -116.077343 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -28.877 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -258.952603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.952603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.952603 (E_RNA) where: Base-Base interactions energy: -169.244 where: short stacking energy: -78.715 Base-Backbone interact. energy: 0.814 local terms energy: -90.523307 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -281.732657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.732657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.732657 (E_RNA) where: Base-Base interactions energy: -169.115 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.661 local terms energy: -111.956712 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -279.597199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.597199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.597199 (E_RNA) where: Base-Base interactions energy: -174.419 where: short stacking energy: -90.185 Base-Backbone interact. energy: -0.186 local terms energy: -104.992508 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -18.662 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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -202.988215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.988215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.988215 (E_RNA) where: Base-Base interactions energy: -112.511 where: short stacking energy: -57.465 Base-Backbone interact. energy: -0.766 local terms energy: -89.711669 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -189.301058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.301058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.301058 (E_RNA) where: Base-Base interactions energy: -94.876 where: short stacking energy: -60.309 Base-Backbone interact. energy: 1.382 local terms energy: -95.807185 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -193.053492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.053492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.053492 (E_RNA) where: Base-Base interactions energy: -102.207 where: short stacking energy: -55.160 Base-Backbone interact. energy: -0.123 local terms energy: -90.723277 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -112.465346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.465346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.465346 (E_RNA) where: Base-Base interactions energy: -42.782 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.007 local terms energy: -69.676662 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -307.357191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.357191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.357191 (E_RNA) where: Base-Base interactions energy: -205.142 where: short stacking energy: -88.283 Base-Backbone interact. energy: -0.418 local terms energy: -101.797217 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -318.359928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.359928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.359928 (E_RNA) where: Base-Base interactions energy: -204.046 where: short stacking energy: -93.302 Base-Backbone interact. energy: 0.174 local terms energy: -114.487447 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -300.392678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.392678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.392678 (E_RNA) where: Base-Base interactions energy: -183.744 where: short stacking energy: -98.565 Base-Backbone interact. energy: -0.016 local terms energy: -116.632261 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -246.252855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.252855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.252855 (E_RNA) where: Base-Base interactions energy: -158.023 where: short stacking energy: -83.701 Base-Backbone interact. energy: -0.908 local terms energy: -87.321233 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -276.476360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.476360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.476360 (E_RNA) where: Base-Base interactions energy: -169.127 where: short stacking energy: -92.660 Base-Backbone interact. energy: -2.436 local terms energy: -104.913508 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -207.510940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.510940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.510940 (E_RNA) where: Base-Base interactions energy: -126.048 where: short stacking energy: -59.687 Base-Backbone interact. energy: -0.615 local terms energy: -80.847646 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -199.839468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.839468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.839468 (E_RNA) where: Base-Base interactions energy: -125.060 where: short stacking energy: -54.569 Base-Backbone interact. energy: -0.508 local terms energy: -74.271914 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -6.632 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: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -203.609680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.609680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.609680 (E_RNA) where: Base-Base interactions energy: -121.498 where: short stacking energy: -62.761 Base-Backbone interact. energy: -0.351 local terms energy: -81.760807 where: bonds (distance) C4'-P energy: -9.541 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -148.964467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.964467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.964467 (E_RNA) where: Base-Base interactions energy: -80.239 where: short stacking energy: -43.376 Base-Backbone interact. energy: -0.404 local terms energy: -68.321496 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -6.007 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: 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: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -310.816093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.816093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.816093 (E_RNA) where: Base-Base interactions energy: -206.862 where: short stacking energy: -84.186 Base-Backbone interact. energy: -0.345 local terms energy: -103.609024 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -15.509 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: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -301.217982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.217982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.217982 (E_RNA) where: Base-Base interactions energy: -184.096 where: short stacking energy: -98.172 Base-Backbone interact. energy: -0.449 local terms energy: -116.672519 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -292.818118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.818118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.818118 (E_RNA) where: Base-Base interactions energy: -189.917 where: short stacking energy: -90.168 Base-Backbone interact. energy: -0.836 local terms energy: -102.065214 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -22.249 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: 12 Temperature: 1.100000 Total energy: -275.040953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.040953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.040953 (E_RNA) where: Base-Base interactions energy: -180.582 where: short stacking energy: -88.162 Base-Backbone interact. energy: -0.154 local terms energy: -94.305339 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -252.135062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.135062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.135062 (E_RNA) where: Base-Base interactions energy: -162.584 where: short stacking energy: -65.898 Base-Backbone interact. energy: -0.638 local terms energy: -88.912962 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -214.499879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.499879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.499879 (E_RNA) where: Base-Base interactions energy: -134.138 where: short stacking energy: -52.769 Base-Backbone interact. energy: 0.069 local terms energy: -80.431677 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -218.767396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.767396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767396 (E_RNA) where: Base-Base interactions energy: -129.648 where: short stacking energy: -56.395 Base-Backbone interact. energy: 0.411 local terms energy: -89.529791 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -219.601627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.601627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.601627 (E_RNA) where: Base-Base interactions energy: -123.196 where: short stacking energy: -55.947 Base-Backbone interact. energy: 0.792 local terms energy: -97.197997 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -109.050272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.050272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.050272 (E_RNA) where: Base-Base interactions energy: -41.000 where: short stacking energy: -36.995 Base-Backbone interact. energy: -1.170 local terms energy: -66.880275 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -9.301 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: 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: -320.757559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.757559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.757559 (E_RNA) where: Base-Base interactions energy: -204.854 where: short stacking energy: -105.086 Base-Backbone interact. energy: -0.239 local terms energy: -115.665049 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -319.853217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.853217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.853217 (E_RNA) where: Base-Base interactions energy: -211.214 where: short stacking energy: -93.805 Base-Backbone interact. energy: -0.273 local terms energy: -108.365737 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -11.991 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: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -303.825286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.825286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.825286 (E_RNA) where: Base-Base interactions energy: -191.001 where: short stacking energy: -106.518 Base-Backbone interact. energy: -0.003 local terms energy: -112.820807 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -20.541 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -283.269451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.269451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.269451 (E_RNA) where: Base-Base interactions energy: -170.137 where: short stacking energy: -87.047 Base-Backbone interact. energy: -0.012 local terms energy: -113.120932 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -231.897811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.897811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.897811 (E_RNA) where: Base-Base interactions energy: -148.853 where: short stacking energy: -71.790 Base-Backbone interact. energy: -0.279 local terms energy: -82.766330 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -8.705 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: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -228.199065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.199065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.199065 (E_RNA) where: Base-Base interactions energy: -141.359 where: short stacking energy: -73.909 Base-Backbone interact. energy: -0.220 local terms energy: -86.620509 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -13.492 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: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -223.641047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.641047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.641047 (E_RNA) where: Base-Base interactions energy: -147.883 where: short stacking energy: -65.451 Base-Backbone interact. energy: -0.240 local terms energy: -75.518028 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -11.571 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: 13 Temperature: 1.300000 Total energy: -181.704132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.704132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.704132 (E_RNA) where: Base-Base interactions energy: -103.005 where: short stacking energy: -53.464 Base-Backbone interact. energy: -0.771 local terms energy: -77.928178 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -4.361 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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -101.888390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.888390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.888390 (E_RNA) where: Base-Base interactions energy: -34.243 where: short stacking energy: -34.019 Base-Backbone interact. energy: 1.503 local terms energy: -69.148227 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -0.483 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: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -335.439868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.439868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.439868 (E_RNA) where: Base-Base interactions energy: -208.235 where: short stacking energy: -114.304 Base-Backbone interact. energy: -0.316 local terms energy: -126.888946 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -372.774810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.774810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.774810 (E_RNA) where: Base-Base interactions energy: -245.282 where: short stacking energy: -118.766 Base-Backbone interact. energy: -1.574 local terms energy: -125.918771 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -35.066 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: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -304.647835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.647835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.647835 (E_RNA) where: Base-Base interactions energy: -193.297 where: short stacking energy: -104.892 Base-Backbone interact. energy: -0.843 local terms energy: -110.507464 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -27.580 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: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -292.839709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.839709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.839709 (E_RNA) where: Base-Base interactions energy: -195.744 where: short stacking energy: -84.360 Base-Backbone interact. energy: -1.350 local terms energy: -95.745520 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -302.890750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.890750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.890750 (E_RNA) where: Base-Base interactions energy: -196.156 where: short stacking energy: -102.455 Base-Backbone interact. energy: -0.099 local terms energy: -106.635901 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -10.510 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: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -208.508245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.508245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.508245 (E_RNA) where: Base-Base interactions energy: -120.334 where: short stacking energy: -67.109 Base-Backbone interact. energy: -0.315 local terms energy: -87.858463 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -12.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -224.643817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.643817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.643817 (E_RNA) where: Base-Base interactions energy: -142.044 where: short stacking energy: -72.597 Base-Backbone interact. energy: -0.330 local terms energy: -82.269712 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -8.412 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -210.889965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.889965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.889965 (E_RNA) where: Base-Base interactions energy: -132.212 where: short stacking energy: -72.544 Base-Backbone interact. energy: 1.571 local terms energy: -80.248261 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -12.352 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: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -195.468935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.468935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.468935 (E_RNA) where: Base-Base interactions energy: -127.616 where: short stacking energy: -63.053 Base-Backbone interact. energy: -0.375 local terms energy: -67.478553 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -7.868 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: 14 Temperature: 1.350000 Total energy: -123.680394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.680394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.680394 (E_RNA) where: Base-Base interactions energy: -60.408 where: short stacking energy: -40.505 Base-Backbone interact. energy: -0.379 local terms energy: -62.893424 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -336.763779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.763779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.763779 (E_RNA) where: Base-Base interactions energy: -215.912 where: short stacking energy: -115.525 Base-Backbone interact. energy: -1.157 local terms energy: -119.694659 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -365.197474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.197474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.197474 (E_RNA) where: Base-Base interactions energy: -241.505 where: short stacking energy: -109.350 Base-Backbone interact. energy: -0.494 local terms energy: -123.198437 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -15.537 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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -307.574075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.574075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.574075 (E_RNA) where: Base-Base interactions energy: -193.315 where: short stacking energy: -104.747 Base-Backbone interact. energy: -0.003 local terms energy: -114.256341 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -31.353 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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -297.764529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.764529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.764529 (E_RNA) where: Base-Base interactions energy: -194.507 where: short stacking energy: -92.266 Base-Backbone interact. energy: -1.025 local terms energy: -102.233006 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -21.289 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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -282.934868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.934868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.934868 (E_RNA) where: Base-Base interactions energy: -191.823 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.319 local terms energy: -90.792718 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -16.332 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: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -215.123254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.123254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.123254 (E_RNA) where: Base-Base interactions energy: -135.326 where: short stacking energy: -64.854 Base-Backbone interact. energy: -0.464 local terms energy: -79.332991 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -10.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -213.116033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.116033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.116033 (E_RNA) where: Base-Base interactions energy: -117.415 where: short stacking energy: -55.505 Base-Backbone interact. energy: -0.317 local terms energy: -95.383513 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -8.298 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: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -184.208205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.208205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.208205 (E_RNA) where: Base-Base interactions energy: -114.058 where: short stacking energy: -53.963 Base-Backbone interact. energy: -0.749 local terms energy: -69.401062 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -11.328 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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -175.244318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.244318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.244318 (E_RNA) where: Base-Base interactions energy: -104.169 where: short stacking energy: -44.747 Base-Backbone interact. energy: -0.597 local terms energy: -70.478141 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -133.835059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.835059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.835059 (E_RNA) where: Base-Base interactions energy: -55.432 where: short stacking energy: -49.362 Base-Backbone interact. energy: -0.274 local terms energy: -78.128888 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -374.595479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.595479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.595479 (E_RNA) where: Base-Base interactions energy: -251.047 where: short stacking energy: -118.271 Base-Backbone interact. energy: -0.475 local terms energy: -123.073217 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -34.012 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -323.722063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.722063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.722063 (E_RNA) where: Base-Base interactions energy: -200.609 where: short stacking energy: -104.155 Base-Backbone interact. energy: -0.374 local terms energy: -122.739223 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -329.287593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.287593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.287593 (E_RNA) where: Base-Base interactions energy: -223.444 where: short stacking energy: -105.689 Base-Backbone interact. energy: -0.056 local terms energy: -105.787623 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -315.936799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.936799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.936799 (E_RNA) where: Base-Base interactions energy: -195.256 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.108 local terms energy: -120.572973 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -33.415 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: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -296.988149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.988149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.988149 (E_RNA) where: Base-Base interactions energy: -186.962 where: short stacking energy: -80.956 Base-Backbone interact. energy: -0.305 local terms energy: -109.720897 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -18.554 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: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -246.053106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.053106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.053106 (E_RNA) where: Base-Base interactions energy: -152.364 where: short stacking energy: -73.603 Base-Backbone interact. energy: -0.473 local terms energy: -93.215953 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -204.994744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.994744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.994744 (E_RNA) where: Base-Base interactions energy: -131.329 where: short stacking energy: -62.335 Base-Backbone interact. energy: -0.683 local terms energy: -72.982302 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -197.893672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.893672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.893672 (E_RNA) where: Base-Base interactions energy: -114.272 where: short stacking energy: -61.247 Base-Backbone interact. energy: 1.165 local terms energy: -84.787248 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -160.130657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.130657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.130657 (E_RNA) where: Base-Base interactions energy: -87.630 where: short stacking energy: -48.152 Base-Backbone interact. energy: -0.598 local terms energy: -71.902550 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: 0.289 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -109.558985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.558985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.558985 (E_RNA) where: Base-Base interactions energy: -40.476 where: short stacking energy: -35.082 Base-Backbone interact. energy: -0.149 local terms energy: -68.933426 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: 0.291 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: 17 Temperature: 0.900000 Total energy: -365.825888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.825888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.825888 (E_RNA) where: Base-Base interactions energy: -244.726 where: short stacking energy: -114.328 Base-Backbone interact. energy: -0.988 local terms energy: -120.111674 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -334.013009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.013009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.013009 (E_RNA) where: Base-Base interactions energy: -214.611 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.219 local terms energy: -119.182473 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -27.708 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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -350.979065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.979065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.979065 (E_RNA) where: Base-Base interactions energy: -231.213 where: short stacking energy: -112.004 Base-Backbone interact. energy: -0.554 local terms energy: -119.211355 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -30.915 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: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -301.598210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.598210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.598210 (E_RNA) where: Base-Base interactions energy: -203.205 where: short stacking energy: -83.327 Base-Backbone interact. energy: 1.049 local terms energy: -99.442430 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -288.448326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.448326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.448326 (E_RNA) where: Base-Base interactions energy: -182.922 where: short stacking energy: -100.979 Base-Backbone interact. energy: 0.399 local terms energy: -105.924971 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -27.481 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: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -222.935544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.935544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.935544 (E_RNA) where: Base-Base interactions energy: -137.576 where: short stacking energy: -60.945 Base-Backbone interact. energy: -0.902 local terms energy: -84.457467 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -15.697 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: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -206.981014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.981014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.981014 (E_RNA) where: Base-Base interactions energy: -108.367 where: short stacking energy: -64.655 Base-Backbone interact. energy: -0.113 local terms energy: -98.500876 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -207.480116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.480116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.480116 (E_RNA) where: Base-Base interactions energy: -118.336 where: short stacking energy: -63.319 Base-Backbone interact. energy: -0.003 local terms energy: -89.141302 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -16.018 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: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -167.324343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.324343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.324343 (E_RNA) where: Base-Base interactions energy: -95.057 where: short stacking energy: -53.730 Base-Backbone interact. energy: -0.358 local terms energy: -71.909734 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -124.397951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.397951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.397951 (E_RNA) where: Base-Base interactions energy: -52.146 where: short stacking energy: -45.337 Base-Backbone interact. energy: -0.286 local terms energy: -71.966149 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -374.568189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.568189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.568189 (E_RNA) where: Base-Base interactions energy: -247.922 where: short stacking energy: -118.567 Base-Backbone interact. energy: -0.001 local terms energy: -126.645570 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -34.940 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: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -330.282274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.282274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.282274 (E_RNA) where: Base-Base interactions energy: -204.955 where: short stacking energy: -114.893 Base-Backbone interact. energy: -0.104 local terms energy: -125.224160 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -329.818970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.818970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.818970 (E_RNA) where: Base-Base interactions energy: -217.336 where: short stacking energy: -113.680 Base-Backbone interact. energy: 0.659 local terms energy: -113.142174 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -16.683 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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -317.176094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.176094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.176094 (E_RNA) where: Base-Base interactions energy: -216.237 where: short stacking energy: -87.685 Base-Backbone interact. energy: -0.311 local terms energy: -100.628436 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -279.976233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.976233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.976233 (E_RNA) where: Base-Base interactions energy: -177.676 where: short stacking energy: -85.790 Base-Backbone interact. energy: -0.556 local terms energy: -101.743993 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -241.479991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.479991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.479991 (E_RNA) where: Base-Base interactions energy: -155.770 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.718 local terms energy: -84.991639 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -13.479 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: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -227.058043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.058043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.058043 (E_RNA) where: Base-Base interactions energy: -137.617 where: short stacking energy: -59.873 Base-Backbone interact. energy: -0.183 local terms energy: -89.258149 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -191.829676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.829676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.829676 (E_RNA) where: Base-Base interactions energy: -108.890 where: short stacking energy: -54.486 Base-Backbone interact. energy: -0.024 local terms energy: -82.916155 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -114.391143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.391143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.391143 (E_RNA) where: Base-Base interactions energy: -49.812 where: short stacking energy: -34.162 Base-Backbone interact. energy: 3.427 local terms energy: -68.006393 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: 0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -124.249684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.249684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.249684 (E_RNA) where: Base-Base interactions energy: -50.575 where: short stacking energy: -40.282 Base-Backbone interact. energy: -0.408 local terms energy: -73.266638 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -373.968770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.968770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.968770 (E_RNA) where: Base-Base interactions energy: -255.096 where: short stacking energy: -114.971 Base-Backbone interact. energy: -0.433 local terms energy: -118.439966 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -36.888 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -351.181987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.181987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.181987 (E_RNA) where: Base-Base interactions energy: -225.960 where: short stacking energy: -124.368 Base-Backbone interact. energy: -0.883 local terms energy: -124.339000 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -318.305366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.305366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.305366 (E_RNA) where: Base-Base interactions energy: -208.423 where: short stacking energy: -109.496 Base-Backbone interact. energy: -0.177 local terms energy: -109.704840 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -307.418186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.418186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.418186 (E_RNA) where: Base-Base interactions energy: -206.209 where: short stacking energy: -86.651 Base-Backbone interact. energy: 0.057 local terms energy: -101.265916 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -276.459252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.459252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.459252 (E_RNA) where: Base-Base interactions energy: -170.429 where: short stacking energy: -83.291 Base-Backbone interact. energy: -0.319 local terms energy: -105.710948 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -229.035774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.035774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.035774 (E_RNA) where: Base-Base interactions energy: -137.498 where: short stacking energy: -63.604 Base-Backbone interact. energy: -0.499 local terms energy: -91.038290 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -11.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -229.660360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.660360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.660360 (E_RNA) where: Base-Base interactions energy: -149.216 where: short stacking energy: -59.266 Base-Backbone interact. energy: -0.243 local terms energy: -80.200692 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -143.034201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.034201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.034201 (E_RNA) where: Base-Base interactions energy: -69.964 where: short stacking energy: -46.946 Base-Backbone interact. energy: -0.362 local terms energy: -72.707761 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -137.391209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.391209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.391209 (E_RNA) where: Base-Base interactions energy: -78.303 where: short stacking energy: -47.201 Base-Backbone interact. energy: -0.390 local terms energy: -58.697734 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: 3.308 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: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -116.938231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.938231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.938231 (E_RNA) where: Base-Base interactions energy: -80.739 where: short stacking energy: -43.533 Base-Backbone interact. energy: -0.535 local terms energy: -35.665121 where: bonds (distance) C4'-P energy: -6.772 bonds (distance) P-C4' energy: -9.486 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: 3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -368.145933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.145933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.145933 (E_RNA) where: Base-Base interactions energy: -248.336 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.506 local terms energy: -119.303909 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -36.247 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: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -345.129261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.129261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.129261 (E_RNA) where: Base-Base interactions energy: -218.032 where: short stacking energy: -115.402 Base-Backbone interact. energy: -1.079 local terms energy: -126.018128 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -311.255675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.255675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.255675 (E_RNA) where: Base-Base interactions energy: -188.866 where: short stacking energy: -98.443 Base-Backbone interact. energy: -0.008 local terms energy: -122.381775 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -312.858329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.858329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.858329 (E_RNA) where: Base-Base interactions energy: -206.198 where: short stacking energy: -85.588 Base-Backbone interact. energy: -0.242 local terms energy: -106.419017 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -11.849 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: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -278.920725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.920725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.920725 (E_RNA) where: Base-Base interactions energy: -182.768 where: short stacking energy: -94.218 Base-Backbone interact. energy: -0.086 local terms energy: -96.067230 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -231.352105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.352105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.352105 (E_RNA) where: Base-Base interactions energy: -139.156 where: short stacking energy: -71.476 Base-Backbone interact. energy: -0.536 local terms energy: -91.659435 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -226.058793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.058793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.058793 (E_RNA) where: Base-Base interactions energy: -131.997 where: short stacking energy: -64.173 Base-Backbone interact. energy: -0.107 local terms energy: -93.955457 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -14.320 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: 20 Temperature: 1.250000 Total energy: -154.929485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.929485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.929485 (E_RNA) where: Base-Base interactions energy: -78.939 where: short stacking energy: -50.998 Base-Backbone interact. energy: -0.166 local terms energy: -75.824103 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -12.257 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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -148.328095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.328095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.328095 (E_RNA) where: Base-Base interactions energy: -74.007 where: short stacking energy: -38.143 Base-Backbone interact. energy: -0.289 local terms energy: -74.031821 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -5.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -117.851115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.851115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.851115 (E_RNA) where: Base-Base interactions energy: -48.952 where: short stacking energy: -38.511 Base-Backbone interact. energy: -0.574 local terms energy: -68.324991 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -12.756 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: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -370.099361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.099361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.099361 (E_RNA) where: Base-Base interactions energy: -242.202 where: short stacking energy: -112.650 Base-Backbone interact. energy: -0.066 local terms energy: -127.831071 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -38.771 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: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -324.456168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.456168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.456168 (E_RNA) where: Base-Base interactions energy: -207.053 where: short stacking energy: -109.036 Base-Backbone interact. energy: -0.038 local terms energy: -117.365005 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -323.169991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.169991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.169991 (E_RNA) where: Base-Base interactions energy: -199.559 where: short stacking energy: -108.389 Base-Backbone interact. energy: -0.797 local terms energy: -122.814735 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -298.166427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.166427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.166427 (E_RNA) where: Base-Base interactions energy: -205.719 where: short stacking energy: -91.494 Base-Backbone interact. energy: -0.546 local terms energy: -91.901710 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -272.100328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.100328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.100328 (E_RNA) where: Base-Base interactions energy: -162.542 where: short stacking energy: -81.435 Base-Backbone interact. energy: -0.743 local terms energy: -108.815224 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -220.051836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.051836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.051836 (E_RNA) where: Base-Base interactions energy: -122.611 where: short stacking energy: -70.629 Base-Backbone interact. energy: -0.094 local terms energy: -97.347158 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -208.546485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.546485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.546485 (E_RNA) where: Base-Base interactions energy: -125.816 where: short stacking energy: -69.778 Base-Backbone interact. energy: -0.915 local terms energy: -81.815848 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -11.088 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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -153.900124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.900124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.900124 (E_RNA) where: Base-Base interactions energy: -78.104 where: short stacking energy: -44.730 Base-Backbone interact. energy: -0.178 local terms energy: -75.618449 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -181.893955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.893955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.893955 (E_RNA) where: Base-Base interactions energy: -108.688 where: short stacking energy: -49.460 Base-Backbone interact. energy: -0.983 local terms energy: -72.223858 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -1.550 tors. eta vs tors. theta energy: -2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -124.482161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.482161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.482161 (E_RNA) where: Base-Base interactions energy: -55.208 where: short stacking energy: -37.807 Base-Backbone interact. energy: -0.394 local terms energy: -68.879472 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -332.128865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.128865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.128865 (E_RNA) where: Base-Base interactions energy: -212.761 where: short stacking energy: -112.839 Base-Backbone interact. energy: -0.594 local terms energy: -118.773160 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -367.811995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.811995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.811995 (E_RNA) where: Base-Base interactions energy: -244.363 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.211 local terms energy: -123.237981 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -295.716009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.716009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.716009 (E_RNA) where: Base-Base interactions energy: -187.647 where: short stacking energy: -87.361 Base-Backbone interact. energy: -0.042 local terms energy: -108.027090 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -330.271092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.271092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.271092 (E_RNA) where: Base-Base interactions energy: -213.831 where: short stacking energy: -113.847 Base-Backbone interact. energy: -2.050 local terms energy: -114.390364 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -284.249792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.249792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.249792 (E_RNA) where: Base-Base interactions energy: -188.703 where: short stacking energy: -91.901 Base-Backbone interact. energy: -0.103 local terms energy: -95.443602 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -263.480719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.480719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.480719 (E_RNA) where: Base-Base interactions energy: -173.106 where: short stacking energy: -63.963 Base-Backbone interact. energy: 0.767 local terms energy: -91.141332 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -12.655 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: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -257.058806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.058806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.058806 (E_RNA) where: Base-Base interactions energy: -176.602 where: short stacking energy: -65.977 Base-Backbone interact. energy: -0.225 local terms energy: -80.231523 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -11.237 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: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -139.282074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.282074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.282074 (E_RNA) where: Base-Base interactions energy: -63.401 where: short stacking energy: -36.422 Base-Backbone interact. energy: -0.259 local terms energy: -75.621797 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: 0.757 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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -180.022852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.022852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.022852 (E_RNA) where: Base-Base interactions energy: -105.123 where: short stacking energy: -58.326 Base-Backbone interact. energy: -0.404 local terms energy: -74.495850 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -8.594 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: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -186.208748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.208748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.208748 (E_RNA) where: Base-Base interactions energy: -104.483 where: short stacking energy: -47.966 Base-Backbone interact. energy: -0.159 local terms energy: -81.566510 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -8.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -334.492042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.492042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.492042 (E_RNA) where: Base-Base interactions energy: -214.833 where: short stacking energy: -118.935 Base-Backbone interact. energy: -0.122 local terms energy: -119.536914 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -365.448185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.448185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.448185 (E_RNA) where: Base-Base interactions energy: -246.336 where: short stacking energy: -113.089 Base-Backbone interact. energy: -0.671 local terms energy: -118.441033 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -310.217521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.217521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.217521 (E_RNA) where: Base-Base interactions energy: -198.765 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.422 local terms energy: -111.030204 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -26.539 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -322.732185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.732185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.732185 (E_RNA) where: Base-Base interactions energy: -206.028 where: short stacking energy: -100.514 Base-Backbone interact. energy: -0.807 local terms energy: -115.897490 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -18.161 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: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -274.874830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.874830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.874830 (E_RNA) where: Base-Base interactions energy: -162.973 where: short stacking energy: -81.868 Base-Backbone interact. energy: -0.106 local terms energy: -111.795985 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -17.999 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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -266.638079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.638079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.638079 (E_RNA) where: Base-Base interactions energy: -178.739 where: short stacking energy: -75.613 Base-Backbone interact. energy: -0.182 local terms energy: -87.716830 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -16.695 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -268.287895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.287895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.287895 (E_RNA) where: Base-Base interactions energy: -177.824 where: short stacking energy: -88.645 Base-Backbone interact. energy: -0.174 local terms energy: -90.289454 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -157.666390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.666390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.666390 (E_RNA) where: Base-Base interactions energy: -77.990 where: short stacking energy: -53.138 Base-Backbone interact. energy: -1.516 local terms energy: -78.161294 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -148.542927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.542927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.542927 (E_RNA) where: Base-Base interactions energy: -73.852 where: short stacking energy: -38.318 Base-Backbone interact. energy: 0.060 local terms energy: -74.750757 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -10.068 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -116.419769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.419769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.419769 (E_RNA) where: Base-Base interactions energy: -62.670 where: short stacking energy: -34.958 Base-Backbone interact. energy: -0.340 local terms energy: -53.410163 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: 1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -370.275926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.275926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.275926 (E_RNA) where: Base-Base interactions energy: -252.750 where: short stacking energy: -121.460 Base-Backbone interact. energy: -0.345 local terms energy: -117.180621 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -31.534 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: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -332.920270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.920270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.920270 (E_RNA) where: Base-Base interactions energy: -206.936 where: short stacking energy: -116.048 Base-Backbone interact. energy: -0.018 local terms energy: -125.965569 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -326.209358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.209358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.209358 (E_RNA) where: Base-Base interactions energy: -200.162 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.236 local terms energy: -125.811099 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -32.219 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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -288.284774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.284774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.284774 (E_RNA) where: Base-Base interactions energy: -185.543 where: short stacking energy: -90.427 Base-Backbone interact. energy: -1.157 local terms energy: -101.585716 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -22.905 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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -279.505022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.505022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.505022 (E_RNA) where: Base-Base interactions energy: -176.959 where: short stacking energy: -75.803 Base-Backbone interact. energy: -0.160 local terms energy: -102.385640 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -265.507231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.507231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.507231 (E_RNA) where: Base-Base interactions energy: -179.753 where: short stacking energy: -72.229 Base-Backbone interact. energy: -0.192 local terms energy: -85.561670 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -266.865630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.865630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.865630 (E_RNA) where: Base-Base interactions energy: -172.346 where: short stacking energy: -76.412 Base-Backbone interact. energy: 0.072 local terms energy: -94.591873 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -19.125 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: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -170.381279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.381279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.381279 (E_RNA) where: Base-Base interactions energy: -102.273 where: short stacking energy: -58.268 Base-Backbone interact. energy: -0.128 local terms energy: -67.979908 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -183.897260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.897260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.897260 (E_RNA) where: Base-Base interactions energy: -96.017 where: short stacking energy: -56.547 Base-Backbone interact. energy: -0.387 local terms energy: -87.493135 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -105.071611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.071611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.071611 (E_RNA) where: Base-Base interactions energy: -42.222 where: short stacking energy: -22.935 Base-Backbone interact. energy: 0.991 local terms energy: -63.840902 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: 11.536 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: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -371.919174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.919174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.919174 (E_RNA) where: Base-Base interactions energy: -238.054 where: short stacking energy: -115.772 Base-Backbone interact. energy: -0.297 local terms energy: -133.568232 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -37.515 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: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -341.610284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.610284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.610284 (E_RNA) where: Base-Base interactions energy: -217.660 where: short stacking energy: -120.745 Base-Backbone interact. energy: -0.346 local terms energy: -123.604077 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -301.311503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.311503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.311503 (E_RNA) where: Base-Base interactions energy: -181.391 where: short stacking energy: -91.713 Base-Backbone interact. energy: -0.825 local terms energy: -119.095338 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -20.027 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: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -316.942085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.942085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.942085 (E_RNA) where: Base-Base interactions energy: -211.887 where: short stacking energy: -85.290 Base-Backbone interact. energy: 0.383 local terms energy: -105.438739 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -277.759032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.759032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.759032 (E_RNA) where: Base-Base interactions energy: -172.814 where: short stacking energy: -88.131 Base-Backbone interact. energy: -0.848 local terms energy: -104.097058 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -261.666097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.666097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.666097 (E_RNA) where: Base-Base interactions energy: -167.477 where: short stacking energy: -81.170 Base-Backbone interact. energy: -0.065 local terms energy: -94.124500 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -280.570123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.570123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.570123 (E_RNA) where: Base-Base interactions energy: -186.595 where: short stacking energy: -83.950 Base-Backbone interact. energy: 0.301 local terms energy: -94.276353 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -19.479 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: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -226.125538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.125538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.125538 (E_RNA) where: Base-Base interactions energy: -132.597 where: short stacking energy: -79.628 Base-Backbone interact. energy: -0.192 local terms energy: -93.336900 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -129.826014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.826014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.826014 (E_RNA) where: Base-Base interactions energy: -42.521 where: short stacking energy: -39.449 Base-Backbone interact. energy: -0.118 local terms energy: -87.187044 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -106.418898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.418898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.418898 (E_RNA) where: Base-Base interactions energy: -36.666 where: short stacking energy: -36.440 Base-Backbone interact. energy: -2.549 local terms energy: -67.203699 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: 0.849 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: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -367.546011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.546011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.546011 (E_RNA) where: Base-Base interactions energy: -247.817 where: short stacking energy: -119.505 Base-Backbone interact. energy: -0.006 local terms energy: -119.723537 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -340.615081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.615081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.615081 (E_RNA) where: Base-Base interactions energy: -224.766 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.257 local terms energy: -115.591899 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -30.915 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: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -314.288903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.288903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.288903 (E_RNA) where: Base-Base interactions energy: -220.973 where: short stacking energy: -88.374 Base-Backbone interact. energy: 0.943 local terms energy: -94.259701 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -300.440496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.440496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.440496 (E_RNA) where: Base-Base interactions energy: -187.637 where: short stacking energy: -94.907 Base-Backbone interact. energy: -0.234 local terms energy: -112.570093 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -27.303 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -277.901126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.901126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.901126 (E_RNA) where: Base-Base interactions energy: -177.959 where: short stacking energy: -87.201 Base-Backbone interact. energy: -0.246 local terms energy: -99.696436 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -258.796654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.796654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.796654 (E_RNA) where: Base-Base interactions energy: -158.685 where: short stacking energy: -72.543 Base-Backbone interact. energy: -1.491 local terms energy: -98.620244 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -9.516 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: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -267.040856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.040856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.040856 (E_RNA) where: Base-Base interactions energy: -179.803 where: short stacking energy: -73.065 Base-Backbone interact. energy: -0.170 local terms energy: -87.067378 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -169.684005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.684005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.684005 (E_RNA) where: Base-Base interactions energy: -91.488 where: short stacking energy: -56.846 Base-Backbone interact. energy: -0.236 local terms energy: -77.960401 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -12.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -121.317490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.317490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.317490 (E_RNA) where: Base-Base interactions energy: -46.178 where: short stacking energy: -34.250 Base-Backbone interact. energy: -0.111 local terms energy: -75.028466 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -115.806846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.806846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.806846 (E_RNA) where: Base-Base interactions energy: -38.455 where: short stacking energy: -24.695 Base-Backbone interact. energy: 1.073 local terms energy: -78.424240 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -365.074172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.074172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.074172 (E_RNA) where: Base-Base interactions energy: -245.190 where: short stacking energy: -112.387 Base-Backbone interact. energy: 0.972 local terms energy: -120.855548 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -319.150727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.150727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.150727 (E_RNA) where: Base-Base interactions energy: -220.141 where: short stacking energy: -89.278 Base-Backbone interact. energy: -0.605 local terms energy: -98.404424 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -14.238 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -332.563142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.563142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.563142 (E_RNA) where: Base-Base interactions energy: -214.318 where: short stacking energy: -117.346 Base-Backbone interact. energy: -0.621 local terms energy: -117.623451 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -33.833 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -300.619608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.619608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.619608 (E_RNA) where: Base-Base interactions energy: -182.504 where: short stacking energy: -102.210 Base-Backbone interact. energy: 0.723 local terms energy: -118.838338 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -17.421 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: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -295.659852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.659852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.659852 (E_RNA) where: Base-Base interactions energy: -188.169 where: short stacking energy: -93.465 Base-Backbone interact. energy: -0.208 local terms energy: -107.283137 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -257.542554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.542554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.542554 (E_RNA) where: Base-Base interactions energy: -166.997 where: short stacking energy: -74.043 Base-Backbone interact. energy: -0.516 local terms energy: -90.029859 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -314.284162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.284162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.284162 (E_RNA) where: Base-Base interactions energy: -215.181 where: short stacking energy: -91.667 Base-Backbone interact. energy: -0.783 local terms energy: -98.319714 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -25.838 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: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -160.817040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.817040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.817040 (E_RNA) where: Base-Base interactions energy: -90.430 where: short stacking energy: -54.961 Base-Backbone interact. energy: 0.642 local terms energy: -71.028701 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -10.059 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -202.902711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.902711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.902711 (E_RNA) where: Base-Base interactions energy: -113.615 where: short stacking energy: -57.764 Base-Backbone interact. energy: -0.124 local terms energy: -89.164263 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -128.218999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.218999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.218999 (E_RNA) where: Base-Base interactions energy: -55.983 where: short stacking energy: -42.755 Base-Backbone interact. energy: -0.208 local terms energy: -72.027366 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -350.603319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.603319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.603319 (E_RNA) where: Base-Base interactions energy: -233.301 where: short stacking energy: -110.394 Base-Backbone interact. energy: -0.093 local terms energy: -117.209199 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -33.013 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -328.971899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.971899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.971899 (E_RNA) where: Base-Base interactions energy: -222.518 where: short stacking energy: -84.949 Base-Backbone interact. energy: -0.621 local terms energy: -105.833511 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -327.767118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.767118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.767118 (E_RNA) where: Base-Base interactions energy: -215.664 where: short stacking energy: -107.601 Base-Backbone interact. energy: -0.191 local terms energy: -111.911945 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -29.841 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: 28 Temperature: 1.050000 Total energy: -289.774789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.774789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.774789 (E_RNA) where: Base-Base interactions energy: -180.565 where: short stacking energy: -95.544 Base-Backbone interact. energy: -0.670 local terms energy: -108.539928 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -284.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.734643 (E_RNA) where: Base-Base interactions energy: -180.947 where: short stacking energy: -81.753 Base-Backbone interact. energy: -0.504 local terms energy: -103.284275 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -9.395 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: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -282.270289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.270289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.270289 (E_RNA) where: Base-Base interactions energy: -180.745 where: short stacking energy: -90.615 Base-Backbone interact. energy: -0.132 local terms energy: -101.393163 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -20.494 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: 28 Temperature: 1.200000 Total energy: -309.525444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.525444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.525444 (E_RNA) where: Base-Base interactions energy: -205.134 where: short stacking energy: -84.618 Base-Backbone interact. energy: -0.243 local terms energy: -104.148489 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -22.346 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: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -161.510882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.510882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.510882 (E_RNA) where: Base-Base interactions energy: -87.688 where: short stacking energy: -61.232 Base-Backbone interact. energy: -0.059 local terms energy: -73.763746 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -7.131 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: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -134.569512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.569512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.569512 (E_RNA) where: Base-Base interactions energy: -65.331 where: short stacking energy: -45.615 Base-Backbone interact. energy: 1.536 local terms energy: -70.773630 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -13.591 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -174.561646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.561646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.561646 (E_RNA) where: Base-Base interactions energy: -99.969 where: short stacking energy: -53.231 Base-Backbone interact. energy: -0.229 local terms energy: -74.362955 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -10.599 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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -362.014902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.014902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.014902 (E_RNA) where: Base-Base interactions energy: -230.915 where: short stacking energy: -107.544 Base-Backbone interact. energy: -0.091 local terms energy: -131.009370 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -330.334637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.334637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.334637 (E_RNA) where: Base-Base interactions energy: -223.099 where: short stacking energy: -93.494 Base-Backbone interact. energy: -1.623 local terms energy: -105.612496 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -16.764 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: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -333.843354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.843354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.843354 (E_RNA) where: Base-Base interactions energy: -228.403 where: short stacking energy: -112.836 Base-Backbone interact. energy: -0.910 local terms energy: -104.529876 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -289.197652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.197652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.197652 (E_RNA) where: Base-Base interactions energy: -194.453 where: short stacking energy: -80.150 Base-Backbone interact. energy: -0.322 local terms energy: -94.422766 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -277.611189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.611189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.611189 (E_RNA) where: Base-Base interactions energy: -162.273 where: short stacking energy: -90.425 Base-Backbone interact. energy: -0.085 local terms energy: -115.253880 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -303.888967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.888967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.888967 (E_RNA) where: Base-Base interactions energy: -207.758 where: short stacking energy: -79.465 Base-Backbone interact. energy: -0.052 local terms energy: -96.078915 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -10.177 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: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -273.267588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.267588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.267588 (E_RNA) where: Base-Base interactions energy: -175.309 where: short stacking energy: -86.069 Base-Backbone interact. energy: -0.637 local terms energy: -97.322536 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -116.058191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.058191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.058191 (E_RNA) where: Base-Base interactions energy: -44.114 where: short stacking energy: -33.598 Base-Backbone interact. energy: -0.387 local terms energy: -71.556730 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: 0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -163.358905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.358905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.358905 (E_RNA) where: Base-Base interactions energy: -92.023 where: short stacking energy: -42.015 Base-Backbone interact. energy: -0.159 local terms energy: -71.177225 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -1.010 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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -199.473413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.473413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.473413 (E_RNA) where: Base-Base interactions energy: -126.384 where: short stacking energy: -70.390 Base-Backbone interact. energy: -0.509 local terms energy: -72.579580 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -2.825 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -362.626438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.626438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.626438 (E_RNA) where: Base-Base interactions energy: -244.675 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.048 local terms energy: -117.903406 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -329.555640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.555640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.555640 (E_RNA) where: Base-Base interactions energy: -223.155 where: short stacking energy: -89.545 Base-Backbone interact. energy: 0.254 local terms energy: -106.655425 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -318.176311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.176311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.176311 (E_RNA) where: Base-Base interactions energy: -208.391 where: short stacking energy: -112.478 Base-Backbone interact. energy: -1.305 local terms energy: -108.479975 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -285.584575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.584575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.584575 (E_RNA) where: Base-Base interactions energy: -185.037 where: short stacking energy: -83.381 Base-Backbone interact. energy: -0.602 local terms energy: -99.944993 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -315.674772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.674772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.674772 (E_RNA) where: Base-Base interactions energy: -209.107 where: short stacking energy: -83.126 Base-Backbone interact. energy: 0.526 local terms energy: -107.093966 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -276.715877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.715877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.715877 (E_RNA) where: Base-Base interactions energy: -175.113 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.181 local terms energy: -101.420995 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -25.846 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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -267.920131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.920131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.920131 (E_RNA) where: Base-Base interactions energy: -169.474 where: short stacking energy: -84.453 Base-Backbone interact. energy: -0.463 local terms energy: -97.983397 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -132.875384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.875384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.875384 (E_RNA) where: Base-Base interactions energy: -56.228 where: short stacking energy: -46.708 Base-Backbone interact. energy: -0.212 local terms energy: -76.435458 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -176.752635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.752635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.752635 (E_RNA) where: Base-Base interactions energy: -98.877 where: short stacking energy: -46.180 Base-Backbone interact. energy: 0.070 local terms energy: -77.945529 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -9.302 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -190.364262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.364262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.364262 (E_RNA) where: Base-Base interactions energy: -112.574 where: short stacking energy: -65.113 Base-Backbone interact. energy: -0.324 local terms energy: -77.466285 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -5.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -375.234338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.234338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.234338 (E_RNA) where: Base-Base interactions energy: -248.801 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.630 local terms energy: -125.802736 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -339.565759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.565759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.565759 (E_RNA) where: Base-Base interactions energy: -229.838 where: short stacking energy: -115.221 Base-Backbone interact. energy: -0.522 local terms energy: -109.205599 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -10.020 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: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -309.871193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.871193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.871193 (E_RNA) where: Base-Base interactions energy: -213.138 where: short stacking energy: -81.323 Base-Backbone interact. energy: -1.116 local terms energy: -95.617238 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -332.274918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.274918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.274918 (E_RNA) where: Base-Base interactions energy: -231.004 where: short stacking energy: -84.129 Base-Backbone interact. energy: -0.231 local terms energy: -101.040009 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -276.919468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.919468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.919468 (E_RNA) where: Base-Base interactions energy: -182.598 where: short stacking energy: -70.172 Base-Backbone interact. energy: -2.601 local terms energy: -91.720085 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -272.985013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.985013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.985013 (E_RNA) where: Base-Base interactions energy: -172.575 where: short stacking energy: -83.485 Base-Backbone interact. energy: -0.196 local terms energy: -100.213292 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -253.831959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.831959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.831959 (E_RNA) where: Base-Base interactions energy: -166.116 where: short stacking energy: -82.169 Base-Backbone interact. energy: -0.063 local terms energy: -87.653054 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -12.883 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: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -142.148615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.148615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.148615 (E_RNA) where: Base-Base interactions energy: -61.768 where: short stacking energy: -61.768 Base-Backbone interact. energy: -0.179 local terms energy: -80.201489 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -116.376918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.376918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.376918 (E_RNA) where: Base-Base interactions energy: -37.262 where: short stacking energy: -35.690 Base-Backbone interact. energy: -0.239 local terms energy: -78.875718 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -184.410452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.410452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.410452 (E_RNA) where: Base-Base interactions energy: -115.575 where: short stacking energy: -50.598 Base-Backbone interact. energy: -0.272 local terms energy: -68.562747 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -377.731988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.731988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.731988 (E_RNA) where: Base-Base interactions energy: -255.575 where: short stacking energy: -124.014 Base-Backbone interact. energy: -0.010 local terms energy: -122.146467 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -337.220696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.220696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.220696 (E_RNA) where: Base-Base interactions energy: -220.531 where: short stacking energy: -119.768 Base-Backbone interact. energy: -0.091 local terms energy: -116.598425 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -349.699327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.699327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.699327 (E_RNA) where: Base-Base interactions energy: -252.151 where: short stacking energy: -93.406 Base-Backbone interact. energy: 0.408 local terms energy: -97.955773 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -310.040941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.040941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.040941 (E_RNA) where: Base-Base interactions energy: -210.303 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.303 local terms energy: -99.435437 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -16.038 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: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -293.755803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.755803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.755803 (E_RNA) where: Base-Base interactions energy: -183.707 where: short stacking energy: -87.393 Base-Backbone interact. energy: -0.376 local terms energy: -109.672314 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -13.537 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: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -274.407773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.407773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.407773 (E_RNA) where: Base-Base interactions energy: -174.995 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.266 local terms energy: -99.147337 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -274.008610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.008610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.008610 (E_RNA) where: Base-Base interactions energy: -172.547 where: short stacking energy: -82.658 Base-Backbone interact. energy: -1.185 local terms energy: -100.276878 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -13.049 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: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -124.266104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.266104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.266104 (E_RNA) where: Base-Base interactions energy: -51.615 where: short stacking energy: -48.519 Base-Backbone interact. energy: -0.738 local terms energy: -71.913233 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -123.425847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.425847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.425847 (E_RNA) where: Base-Base interactions energy: -44.737 where: short stacking energy: -34.464 Base-Backbone interact. energy: -0.236 local terms energy: -78.453003 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -119.944360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.944360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.944360 (E_RNA) where: Base-Base interactions energy: -56.073 where: short stacking energy: -42.455 Base-Backbone interact. energy: -0.138 local terms energy: -63.732884 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -374.614969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.614969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.614969 (E_RNA) where: Base-Base interactions energy: -249.060 where: short stacking energy: -118.330 Base-Backbone interact. energy: -0.001 local terms energy: -125.554122 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -363.115247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.115247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.115247 (E_RNA) where: Base-Base interactions energy: -252.259 where: short stacking energy: -98.186 Base-Backbone interact. energy: -0.455 local terms energy: -110.401290 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -311.962339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.962339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.962339 (E_RNA) where: Base-Base interactions energy: -198.231 where: short stacking energy: -95.711 Base-Backbone interact. energy: -1.354 local terms energy: -112.377641 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -19.568 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: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -304.830339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.830339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.830339 (E_RNA) where: Base-Base interactions energy: -205.412 where: short stacking energy: -80.884 Base-Backbone interact. energy: -2.563 local terms energy: -96.855493 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -300.038752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.038752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.038752 (E_RNA) where: Base-Base interactions energy: -193.196 where: short stacking energy: -100.150 Base-Backbone interact. energy: -0.768 local terms energy: -106.074802 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -14.152 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: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -250.025817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.025817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.025817 (E_RNA) where: Base-Base interactions energy: -172.486 where: short stacking energy: -76.531 Base-Backbone interact. energy: -0.176 local terms energy: -77.364602 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -9.996 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -236.692843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.692843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.692843 (E_RNA) where: Base-Base interactions energy: -156.750 where: short stacking energy: -68.770 Base-Backbone interact. energy: -0.235 local terms energy: -79.708157 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -9.747 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -13.690 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: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -140.936110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.936110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.936110 (E_RNA) where: Base-Base interactions energy: -68.992 where: short stacking energy: -42.501 Base-Backbone interact. energy: 1.015 local terms energy: -72.959732 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -124.087215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.087215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.087215 (E_RNA) where: Base-Base interactions energy: -46.745 where: short stacking energy: -46.745 Base-Backbone interact. energy: 0.146 local terms energy: -77.488774 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -10.609 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: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -112.937152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.937152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.937152 (E_RNA) where: Base-Base interactions energy: -46.533 where: short stacking energy: -46.012 Base-Backbone interact. energy: -0.782 local terms energy: -65.622295 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -369.938680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.938680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.938680 (E_RNA) where: Base-Base interactions energy: -252.138 where: short stacking energy: -98.230 Base-Backbone interact. energy: -0.223 local terms energy: -117.577157 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -21.394 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: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -371.635073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.635073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.635073 (E_RNA) where: Base-Base interactions energy: -251.520 where: short stacking energy: -120.579 Base-Backbone interact. energy: -0.023 local terms energy: -120.092073 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -322.870645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.870645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.870645 (E_RNA) where: Base-Base interactions energy: -219.441 where: short stacking energy: -83.012 Base-Backbone interact. energy: 0.231 local terms energy: -103.660988 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -318.219175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.219175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.219175 (E_RNA) where: Base-Base interactions energy: -204.040 where: short stacking energy: -110.252 Base-Backbone interact. energy: -1.780 local terms energy: -112.398435 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -29.047 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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -283.532142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.532142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.532142 (E_RNA) where: Base-Base interactions energy: -179.204 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.086 local terms energy: -104.242037 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -23.228 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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -259.998781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.998781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.998781 (E_RNA) where: Base-Base interactions energy: -163.108 where: short stacking energy: -83.595 Base-Backbone interact. energy: -0.910 local terms energy: -95.981060 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -18.559 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: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -256.420639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.420639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.420639 (E_RNA) where: Base-Base interactions energy: -165.186 where: short stacking energy: -71.430 Base-Backbone interact. energy: 0.529 local terms energy: -91.763559 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -171.345425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.345425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.345425 (E_RNA) where: Base-Base interactions energy: -91.529 where: short stacking energy: -61.216 Base-Backbone interact. energy: -0.010 local terms energy: -79.806148 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -10.950 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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -129.585274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.585274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.585274 (E_RNA) where: Base-Base interactions energy: -68.969 where: short stacking energy: -44.575 Base-Backbone interact. energy: -2.057 local terms energy: -58.559340 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -111.252627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.252627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.252627 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -35.859 Base-Backbone interact. energy: -0.083 local terms energy: -74.268893 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: 1.599 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: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -373.148223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.148223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.148223 (E_RNA) where: Base-Base interactions energy: -261.676 where: short stacking energy: -103.914 Base-Backbone interact. energy: -0.497 local terms energy: -110.975917 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -363.462319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.462319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.462319 (E_RNA) where: Base-Base interactions energy: -247.176 where: short stacking energy: -117.015 Base-Backbone interact. energy: -0.191 local terms energy: -116.095321 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -34.527 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -317.300475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.300475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.300475 (E_RNA) where: Base-Base interactions energy: -213.611 where: short stacking energy: -75.350 Base-Backbone interact. energy: -1.892 local terms energy: -101.797697 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -283.110134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.110134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.110134 (E_RNA) where: Base-Base interactions energy: -181.564 where: short stacking energy: -88.638 Base-Backbone interact. energy: -1.950 local terms energy: -99.596157 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -10.902 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: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -305.707023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.707023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.707023 (E_RNA) where: Base-Base interactions energy: -193.762 where: short stacking energy: -105.361 Base-Backbone interact. energy: -0.714 local terms energy: -111.230394 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -15.288 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: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -256.168874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.168874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.168874 (E_RNA) where: Base-Base interactions energy: -151.519 where: short stacking energy: -76.837 Base-Backbone interact. energy: -0.057 local terms energy: -104.592775 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -18.498 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: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -270.127912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.127912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.127912 (E_RNA) where: Base-Base interactions energy: -173.602 where: short stacking energy: -82.889 Base-Backbone interact. energy: -1.432 local terms energy: -95.094310 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -176.481861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.481861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.481861 (E_RNA) where: Base-Base interactions energy: -92.820 where: short stacking energy: -59.650 Base-Backbone interact. energy: 0.019 local terms energy: -83.680469 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -111.441279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.441279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.441279 (E_RNA) where: Base-Base interactions energy: -43.011 where: short stacking energy: -31.969 Base-Backbone interact. energy: -0.523 local terms energy: -67.907834 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: 1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -116.465263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.465263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.465263 (E_RNA) where: Base-Base interactions energy: -51.765 where: short stacking energy: -35.735 Base-Backbone interact. energy: -0.449 local terms energy: -64.250915 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -9.866 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -4.169 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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -372.921113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.921113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.921113 (E_RNA) where: Base-Base interactions energy: -259.955 where: short stacking energy: -103.735 Base-Backbone interact. energy: -0.114 local terms energy: -112.851526 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -357.332210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.332210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.332210 (E_RNA) where: Base-Base interactions energy: -235.196 where: short stacking energy: -111.784 Base-Backbone interact. energy: -0.124 local terms energy: -122.012071 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -323.768803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.768803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.768803 (E_RNA) where: Base-Base interactions energy: -216.803 where: short stacking energy: -77.149 Base-Backbone interact. energy: -0.455 local terms energy: -106.511325 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -20.635 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: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -293.586948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.586948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.586948 (E_RNA) where: Base-Base interactions energy: -184.319 where: short stacking energy: -99.628 Base-Backbone interact. energy: -0.993 local terms energy: -108.275701 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -317.663526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.663526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.663526 (E_RNA) where: Base-Base interactions energy: -215.308 where: short stacking energy: -106.678 Base-Backbone interact. energy: 1.113 local terms energy: -103.469095 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -262.918833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.918833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.918833 (E_RNA) where: Base-Base interactions energy: -156.775 where: short stacking energy: -85.117 Base-Backbone interact. energy: -0.082 local terms energy: -106.062433 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -269.606280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.606280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.606280 (E_RNA) where: Base-Base interactions energy: -186.384 where: short stacking energy: -93.208 Base-Backbone interact. energy: -0.023 local terms energy: -83.199953 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -128.656187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.656187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.656187 (E_RNA) where: Base-Base interactions energy: -48.018 where: short stacking energy: -47.516 Base-Backbone interact. energy: -0.012 local terms energy: -80.625718 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -8.354 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: 36 Temperature: 1.300000 Total energy: -126.116684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.116684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.116684 (E_RNA) where: Base-Base interactions energy: -57.098 where: short stacking energy: -39.226 Base-Backbone interact. energy: 1.724 local terms energy: -70.743459 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -10.213 flat angles P-C4'-P energy: -17.111 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: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -111.157493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.157493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.157493 (E_RNA) where: Base-Base interactions energy: -43.593 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.129 local terms energy: -67.434960 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: 4.746 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: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -375.999925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.999925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.999925 (E_RNA) where: Base-Base interactions energy: -258.639 where: short stacking energy: -106.646 Base-Backbone interact. energy: -0.742 local terms energy: -116.618887 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -28.826 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: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -370.650880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.650880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.650880 (E_RNA) where: Base-Base interactions energy: -248.124 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.491 local terms energy: -122.036697 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -322.636243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.636243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.636243 (E_RNA) where: Base-Base interactions energy: -219.673 where: short stacking energy: -84.543 Base-Backbone interact. energy: -0.269 local terms energy: -102.694320 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -315.398452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.398452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.398452 (E_RNA) where: Base-Base interactions energy: -201.001 where: short stacking energy: -106.572 Base-Backbone interact. energy: -2.382 local terms energy: -112.014862 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -28.932 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: 37 Temperature: 1.100000 Total energy: -267.518199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.518199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.518199 (E_RNA) where: Base-Base interactions energy: -171.707 where: short stacking energy: -76.935 Base-Backbone interact. energy: -0.085 local terms energy: -95.725916 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -262.283786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.283786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.283786 (E_RNA) where: Base-Base interactions energy: -167.361 where: short stacking energy: -73.706 Base-Backbone interact. energy: -0.051 local terms energy: -94.872594 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -18.725 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -219.967864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.967864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.967864 (E_RNA) where: Base-Base interactions energy: -123.821 where: short stacking energy: -57.540 Base-Backbone interact. energy: 2.639 local terms energy: -98.785707 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -130.433918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.433918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.433918 (E_RNA) where: Base-Base interactions energy: -55.432 where: short stacking energy: -55.432 Base-Backbone interact. energy: -0.259 local terms energy: -74.742883 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -6.911 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: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -126.166583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.166583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.166583 (E_RNA) where: Base-Base interactions energy: -57.090 where: short stacking energy: -32.070 Base-Backbone interact. energy: -0.325 local terms energy: -68.751849 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: 1.277 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: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -117.436356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.436356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.436356 (E_RNA) where: Base-Base interactions energy: -48.528 where: short stacking energy: -44.311 Base-Backbone interact. energy: 0.179 local terms energy: -69.087980 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -369.404870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.404870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.404870 (E_RNA) where: Base-Base interactions energy: -241.195 where: short stacking energy: -110.023 Base-Backbone interact. energy: -0.178 local terms energy: -128.032646 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -370.323141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.323141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.323141 (E_RNA) where: Base-Base interactions energy: -256.122 where: short stacking energy: -105.686 Base-Backbone interact. energy: -0.190 local terms energy: -114.011094 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -329.410633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.410633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.410633 (E_RNA) where: Base-Base interactions energy: -221.102 where: short stacking energy: -85.062 Base-Backbone interact. energy: -0.476 local terms energy: -107.832904 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -14.307 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -307.434468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.434468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.434468 (E_RNA) where: Base-Base interactions energy: -204.850 where: short stacking energy: -97.366 Base-Backbone interact. energy: -0.395 local terms energy: -102.190034 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -275.340898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.340898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.340898 (E_RNA) where: Base-Base interactions energy: -174.191 where: short stacking energy: -81.904 Base-Backbone interact. energy: -0.142 local terms energy: -101.008059 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -18.632 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: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -268.468309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.468309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.468309 (E_RNA) where: Base-Base interactions energy: -168.310 where: short stacking energy: -79.345 Base-Backbone interact. energy: -0.107 local terms energy: -100.050714 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -14.290 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: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -228.148328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.148328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.148328 (E_RNA) where: Base-Base interactions energy: -152.807 where: short stacking energy: -61.130 Base-Backbone interact. energy: -0.693 local terms energy: -74.647975 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -10.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -130.640220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.640220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.640220 (E_RNA) where: Base-Base interactions energy: -63.464 where: short stacking energy: -49.894 Base-Backbone interact. energy: -0.598 local terms energy: -66.578019 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -4.532 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: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -120.469997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.469997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.469997 (E_RNA) where: Base-Base interactions energy: -46.212 where: short stacking energy: -41.156 Base-Backbone interact. energy: -0.065 local terms energy: -74.192993 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -8.334 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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -115.017922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.017922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.017922 (E_RNA) where: Base-Base interactions energy: -40.263 where: short stacking energy: -40.263 Base-Backbone interact. energy: 0.537 local terms energy: -75.291309 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: 0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -376.811743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.811743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.811743 (E_RNA) where: Base-Base interactions energy: -248.984 where: short stacking energy: -116.916 Base-Backbone interact. energy: -0.069 local terms energy: -127.759260 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -373.471540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.471540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.471540 (E_RNA) where: Base-Base interactions energy: -262.158 where: short stacking energy: -104.075 Base-Backbone interact. energy: -1.099 local terms energy: -110.214595 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -335.314639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.314639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.314639 (E_RNA) where: Base-Base interactions energy: -235.641 where: short stacking energy: -89.362 Base-Backbone interact. energy: -0.482 local terms energy: -99.191967 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -18.089 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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -320.350344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.350344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.350344 (E_RNA) where: Base-Base interactions energy: -215.781 where: short stacking energy: -101.269 Base-Backbone interact. energy: -0.695 local terms energy: -103.873854 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -261.014257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.014257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.014257 (E_RNA) where: Base-Base interactions energy: -162.212 where: short stacking energy: -76.777 Base-Backbone interact. energy: -0.273 local terms energy: -98.529414 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -262.558675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.558675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.558675 (E_RNA) where: Base-Base interactions energy: -170.548 where: short stacking energy: -82.342 Base-Backbone interact. energy: -0.010 local terms energy: -92.000704 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -232.459871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.459871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.459871 (E_RNA) where: Base-Base interactions energy: -144.980 where: short stacking energy: -65.984 Base-Backbone interact. energy: -0.582 local terms energy: -86.897674 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -134.806655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.806655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.806655 (E_RNA) where: Base-Base interactions energy: -71.341 where: short stacking energy: -34.255 Base-Backbone interact. energy: 0.195 local terms energy: -63.661095 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -0.793 tors. eta vs tors. theta energy: -7.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -154.829379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.829379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.829379 (E_RNA) where: Base-Base interactions energy: -79.394 where: short stacking energy: -57.005 Base-Backbone interact. energy: -0.129 local terms energy: -75.305925 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -5.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -110.747603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.747603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.747603 (E_RNA) where: Base-Base interactions energy: -40.678 where: short stacking energy: -30.500 Base-Backbone interact. energy: 0.016 local terms energy: -70.085904 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -10.053 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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -385.406237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.406237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.406237 (E_RNA) where: Base-Base interactions energy: -263.933 where: short stacking energy: -104.895 Base-Backbone interact. energy: -0.346 local terms energy: -121.127545 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -371.622723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.622723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.622723 (E_RNA) where: Base-Base interactions energy: -245.966 where: short stacking energy: -115.230 Base-Backbone interact. energy: -0.051 local terms energy: -125.605389 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -341.293459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.293459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.293459 (E_RNA) where: Base-Base interactions energy: -234.903 where: short stacking energy: -97.466 Base-Backbone interact. energy: -0.929 local terms energy: -105.461336 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -15.019 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -316.702626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.702626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.702626 (E_RNA) where: Base-Base interactions energy: -204.484 where: short stacking energy: -116.740 Base-Backbone interact. energy: -0.691 local terms energy: -111.527766 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -16.615 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -281.302923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.302923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.302923 (E_RNA) where: Base-Base interactions energy: -176.676 where: short stacking energy: -86.215 Base-Backbone interact. energy: -0.095 local terms energy: -104.532175 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -283.571481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.571481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.571481 (E_RNA) where: Base-Base interactions energy: -169.969 where: short stacking energy: -91.270 Base-Backbone interact. energy: -0.309 local terms energy: -113.293101 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -21.776 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: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -231.169377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.169377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.169377 (E_RNA) where: Base-Base interactions energy: -152.098 where: short stacking energy: -58.686 Base-Backbone interact. energy: -0.518 local terms energy: -78.553309 where: bonds (distance) C4'-P energy: -10.991 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -11.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -143.815586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.815586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.815586 (E_RNA) where: Base-Base interactions energy: -57.080 where: short stacking energy: -56.773 Base-Backbone interact. energy: -0.328 local terms energy: -86.407656 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -145.270495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.270495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.270495 (E_RNA) where: Base-Base interactions energy: -75.306 where: short stacking energy: -45.592 Base-Backbone interact. energy: 0.564 local terms energy: -70.528291 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -114.624127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.624127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.624127 (E_RNA) where: Base-Base interactions energy: -42.594 where: short stacking energy: -42.594 Base-Backbone interact. energy: -0.633 local terms energy: -71.397284 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: 2.593 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: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -379.267773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.267773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.267773 (E_RNA) where: Base-Base interactions energy: -258.965 where: short stacking energy: -100.618 Base-Backbone interact. energy: -0.682 local terms energy: -119.620915 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -21.100 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: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -372.853691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.853691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.853691 (E_RNA) where: Base-Base interactions energy: -248.794 where: short stacking energy: -115.825 Base-Backbone interact. energy: -0.052 local terms energy: -124.007287 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -330.420386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.420386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.420386 (E_RNA) where: Base-Base interactions energy: -230.310 where: short stacking energy: -83.415 Base-Backbone interact. energy: -0.598 local terms energy: -99.512153 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -320.811485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.811485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.811485 (E_RNA) where: Base-Base interactions energy: -204.969 where: short stacking energy: -98.591 Base-Backbone interact. energy: -0.885 local terms energy: -114.956565 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.121 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -284.181128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.181128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.181128 (E_RNA) where: Base-Base interactions energy: -176.636 where: short stacking energy: -80.808 Base-Backbone interact. energy: -0.323 local terms energy: -107.222882 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -255.249013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.249013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.249013 (E_RNA) where: Base-Base interactions energy: -165.198 where: short stacking energy: -83.605 Base-Backbone interact. energy: -1.136 local terms energy: -88.914933 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -232.063023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.063023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.063023 (E_RNA) where: Base-Base interactions energy: -145.878 where: short stacking energy: -71.204 Base-Backbone interact. energy: -0.361 local terms energy: -85.824135 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -12.851 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: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -136.225669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.225669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.225669 (E_RNA) where: Base-Base interactions energy: -58.345 where: short stacking energy: -42.653 Base-Backbone interact. energy: -0.274 local terms energy: -77.607398 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -11.708 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: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -126.629883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.629883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.629883 (E_RNA) where: Base-Base interactions energy: -52.254 where: short stacking energy: -40.365 Base-Backbone interact. energy: -0.209 local terms energy: -74.167625 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -115.662583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.662583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.662583 (E_RNA) where: Base-Base interactions energy: -41.876 where: short stacking energy: -26.779 Base-Backbone interact. energy: -1.017 local terms energy: -72.769182 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -374.227254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.227254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227254 (E_RNA) where: Base-Base interactions energy: -248.385 where: short stacking energy: -118.225 Base-Backbone interact. energy: -0.017 local terms energy: -125.825387 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -36.063 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: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -369.271593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.271593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.271593 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -102.768 Base-Backbone interact. energy: -0.922 local terms energy: -110.176425 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -333.559136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.559136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.559136 (E_RNA) where: Base-Base interactions energy: -215.423 where: short stacking energy: -108.887 Base-Backbone interact. energy: -1.611 local terms energy: -116.525510 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -324.966344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.966344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.966344 (E_RNA) where: Base-Base interactions energy: -220.636 where: short stacking energy: -83.457 Base-Backbone interact. energy: -0.307 local terms energy: -104.022737 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -292.166710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.166710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.166710 (E_RNA) where: Base-Base interactions energy: -185.866 where: short stacking energy: -89.428 Base-Backbone interact. energy: 0.665 local terms energy: -106.965750 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -262.272232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.272232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.272232 (E_RNA) where: Base-Base interactions energy: -168.934 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.094 local terms energy: -93.244921 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -25.475 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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -237.046378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.046378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.046378 (E_RNA) where: Base-Base interactions energy: -142.431 where: short stacking energy: -70.551 Base-Backbone interact. energy: -0.628 local terms energy: -93.987612 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -116.689192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.689192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.689192 (E_RNA) where: Base-Base interactions energy: -54.787 where: short stacking energy: -42.071 Base-Backbone interact. energy: -0.565 local terms energy: -61.336769 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -128.050761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.050761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.050761 (E_RNA) where: Base-Base interactions energy: -57.215 where: short stacking energy: -35.054 Base-Backbone interact. energy: -0.099 local terms energy: -70.737340 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -5.910 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -111.959123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.959123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.959123 (E_RNA) where: Base-Base interactions energy: -46.481 where: short stacking energy: -32.807 Base-Backbone interact. energy: 0.201 local terms energy: -65.679029 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: 1.844 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: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -370.461937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.461937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.461937 (E_RNA) where: Base-Base interactions energy: -248.302 where: short stacking energy: -119.606 Base-Backbone interact. energy: -0.000 local terms energy: -122.159817 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -366.016840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.016840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.016840 (E_RNA) where: Base-Base interactions energy: -250.155 where: short stacking energy: -97.679 Base-Backbone interact. energy: -0.249 local terms energy: -115.612618 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -322.755959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.755959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.755959 (E_RNA) where: Base-Base interactions energy: -213.431 where: short stacking energy: -112.311 Base-Backbone interact. energy: -0.228 local terms energy: -109.097272 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -330.782490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.782490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.782490 (E_RNA) where: Base-Base interactions energy: -228.439 where: short stacking energy: -90.093 Base-Backbone interact. energy: -1.025 local terms energy: -101.318703 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -287.893695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.893695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.893695 (E_RNA) where: Base-Base interactions energy: -183.052 where: short stacking energy: -85.788 Base-Backbone interact. energy: -1.253 local terms energy: -103.588690 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -272.194443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.194443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.194443 (E_RNA) where: Base-Base interactions energy: -164.950 where: short stacking energy: -85.996 Base-Backbone interact. energy: -1.095 local terms energy: -106.149687 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -18.952 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: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -213.891865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.891865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.891865 (E_RNA) where: Base-Base interactions energy: -124.566 where: short stacking energy: -56.416 Base-Backbone interact. energy: -0.825 local terms energy: -88.501421 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -10.287 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: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -130.495741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.495741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.495741 (E_RNA) where: Base-Base interactions energy: -47.550 where: short stacking energy: -44.704 Base-Backbone interact. energy: -0.222 local terms energy: -82.723977 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -123.579287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.579287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.579287 (E_RNA) where: Base-Base interactions energy: -46.834 where: short stacking energy: -42.722 Base-Backbone interact. energy: 0.457 local terms energy: -77.201508 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -117.351583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.351583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.351583 (E_RNA) where: Base-Base interactions energy: -45.474 where: short stacking energy: -45.474 Base-Backbone interact. energy: 0.417 local terms energy: -72.294711 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -373.053106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.053106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.053106 (E_RNA) where: Base-Base interactions energy: -250.153 where: short stacking energy: -100.469 Base-Backbone interact. energy: -0.545 local terms energy: -122.354789 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -21.859 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: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -357.554370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.554370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.554370 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -110.662 Base-Backbone interact. energy: -0.225 local terms energy: -115.803390 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -342.343451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.343451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.343451 (E_RNA) where: Base-Base interactions energy: -237.925 where: short stacking energy: -90.550 Base-Backbone interact. energy: -0.652 local terms energy: -103.765792 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -323.127305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.127305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.127305 (E_RNA) where: Base-Base interactions energy: -212.184 where: short stacking energy: -120.071 Base-Backbone interact. energy: -0.221 local terms energy: -110.721382 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -31.201 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: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -279.149506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.149506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.149506 (E_RNA) where: Base-Base interactions energy: -168.569 where: short stacking energy: -82.576 Base-Backbone interact. energy: 0.396 local terms energy: -110.976456 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -286.558902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.558902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.558902 (E_RNA) where: Base-Base interactions energy: -186.005 where: short stacking energy: -89.701 Base-Backbone interact. energy: -0.314 local terms energy: -100.240309 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -241.601774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.601774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.601774 (E_RNA) where: Base-Base interactions energy: -144.033 where: short stacking energy: -62.769 Base-Backbone interact. energy: -0.295 local terms energy: -97.273762 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -139.690484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.690484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.690484 (E_RNA) where: Base-Base interactions energy: -64.660 where: short stacking energy: -48.321 Base-Backbone interact. energy: 0.437 local terms energy: -75.466988 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -137.025329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.025329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.025329 (E_RNA) where: Base-Base interactions energy: -53.987 where: short stacking energy: -53.718 Base-Backbone interact. energy: -0.692 local terms energy: -82.345967 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -11.346 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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -125.208186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.208186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.208186 (E_RNA) where: Base-Base interactions energy: -36.612 where: short stacking energy: -36.612 Base-Backbone interact. energy: -0.248 local terms energy: -88.348957 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -373.918996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.918996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.918996 (E_RNA) where: Base-Base interactions energy: -260.195 where: short stacking energy: -102.573 Base-Backbone interact. energy: -0.747 local terms energy: -112.976813 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -353.815082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.815082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.815082 (E_RNA) where: Base-Base interactions energy: -234.192 where: short stacking energy: -106.472 Base-Backbone interact. energy: -0.021 local terms energy: -119.602281 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -339.545676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.545676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.545676 (E_RNA) where: Base-Base interactions energy: -233.024 where: short stacking energy: -97.203 Base-Backbone interact. energy: 0.690 local terms energy: -107.211378 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -326.580009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.580009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.580009 (E_RNA) where: Base-Base interactions energy: -213.304 where: short stacking energy: -114.244 Base-Backbone interact. energy: 1.287 local terms energy: -114.563117 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -22.004 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: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -292.380916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.380916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.380916 (E_RNA) where: Base-Base interactions energy: -189.434 where: short stacking energy: -89.866 Base-Backbone interact. energy: -0.104 local terms energy: -102.842580 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -20.947 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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -285.979861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.979861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.979861 (E_RNA) where: Base-Base interactions energy: -182.986 where: short stacking energy: -92.009 Base-Backbone interact. energy: -0.371 local terms energy: -102.622610 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -220.995039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.995039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.995039 (E_RNA) where: Base-Base interactions energy: -132.565 where: short stacking energy: -57.736 Base-Backbone interact. energy: -0.168 local terms energy: -88.262536 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -125.156322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.156322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.156322 (E_RNA) where: Base-Base interactions energy: -48.294 where: short stacking energy: -42.658 Base-Backbone interact. energy: -0.250 local terms energy: -76.611936 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -108.994118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.994118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.994118 (E_RNA) where: Base-Base interactions energy: -46.284 where: short stacking energy: -34.204 Base-Backbone interact. energy: -0.615 local terms energy: -62.094299 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -117.457812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.457812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.457812 (E_RNA) where: Base-Base interactions energy: -37.489 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.340 local terms energy: -79.629144 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: 0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -375.916058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.916058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.916058 (E_RNA) where: Base-Base interactions energy: -260.532 where: short stacking energy: -105.870 Base-Backbone interact. energy: -0.695 local terms energy: -114.688832 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -362.856671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.856671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.856671 (E_RNA) where: Base-Base interactions energy: -238.098 where: short stacking energy: -106.566 Base-Backbone interact. energy: -0.061 local terms energy: -124.698457 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -324.984572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.984572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.984572 (E_RNA) where: Base-Base interactions energy: -215.028 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.003 local terms energy: -109.953655 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -31.569 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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -327.069571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.069571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.069571 (E_RNA) where: Base-Base interactions energy: -229.101 where: short stacking energy: -84.118 Base-Backbone interact. energy: -0.613 local terms energy: -97.355771 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -287.005337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.005337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.005337 (E_RNA) where: Base-Base interactions energy: -181.252 where: short stacking energy: -95.026 Base-Backbone interact. energy: -0.197 local terms energy: -105.556476 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -267.014616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.014616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.014616 (E_RNA) where: Base-Base interactions energy: -174.385 where: short stacking energy: -80.020 Base-Backbone interact. energy: -0.244 local terms energy: -92.385537 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -243.476883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.476883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.476883 (E_RNA) where: Base-Base interactions energy: -155.368 where: short stacking energy: -69.961 Base-Backbone interact. energy: -0.545 local terms energy: -87.563823 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -141.107965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.107965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.107965 (E_RNA) where: Base-Base interactions energy: -61.950 where: short stacking energy: -40.069 Base-Backbone interact. energy: -0.207 local terms energy: -78.950234 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -106.388229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.388229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.388229 (E_RNA) where: Base-Base interactions energy: -38.417 where: short stacking energy: -28.200 Base-Backbone interact. energy: -0.574 local terms energy: -67.396262 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: 1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -142.152239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.152239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.152239 (E_RNA) where: Base-Base interactions energy: -79.980 where: short stacking energy: -29.012 Base-Backbone interact. energy: -0.439 local terms energy: -61.734082 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -14.215 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: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -375.237404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.237404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.237404 (E_RNA) where: Base-Base interactions energy: -259.496 where: short stacking energy: -100.534 Base-Backbone interact. energy: -0.692 local terms energy: -115.048849 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -27.755 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -366.938716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.938716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.938716 (E_RNA) where: Base-Base interactions energy: -241.890 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.251 local terms energy: -124.797849 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -321.886505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.886505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.886505 (E_RNA) where: Base-Base interactions energy: -204.783 where: short stacking energy: -108.428 Base-Backbone interact. energy: -1.495 local terms energy: -115.607904 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -19.852 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: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -310.583850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.583850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.583850 (E_RNA) where: Base-Base interactions energy: -190.842 where: short stacking energy: -105.749 Base-Backbone interact. energy: -0.119 local terms energy: -119.622903 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -306.395886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.395886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.395886 (E_RNA) where: Base-Base interactions energy: -213.466 where: short stacking energy: -87.532 Base-Backbone interact. energy: -0.932 local terms energy: -91.998385 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -267.365364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.365364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.365364 (E_RNA) where: Base-Base interactions energy: -181.277 where: short stacking energy: -69.800 Base-Backbone interact. energy: -0.132 local terms energy: -85.956174 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -239.512867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.512867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.512867 (E_RNA) where: Base-Base interactions energy: -158.245 where: short stacking energy: -77.534 Base-Backbone interact. energy: -0.186 local terms energy: -81.082123 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -12.265 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -187.061299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.061299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.061299 (E_RNA) where: Base-Base interactions energy: -102.374 where: short stacking energy: -48.886 Base-Backbone interact. energy: -0.732 local terms energy: -83.954999 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -122.147755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.147755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.147755 (E_RNA) where: Base-Base interactions energy: -43.571 where: short stacking energy: -33.632 Base-Backbone interact. energy: -0.207 local terms energy: -78.369579 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: 1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -166.483807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.483807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.483807 (E_RNA) where: Base-Base interactions energy: -101.452 where: short stacking energy: -37.055 Base-Backbone interact. energy: -0.146 local terms energy: -64.886292 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: 2.406 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: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -381.497991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.497991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.497991 (E_RNA) where: Base-Base interactions energy: -260.697 where: short stacking energy: -107.914 Base-Backbone interact. energy: -0.436 local terms energy: -120.364748 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -19.343 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -355.958318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.958318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.958318 (E_RNA) where: Base-Base interactions energy: -238.405 where: short stacking energy: -109.267 Base-Backbone interact. energy: -0.132 local terms energy: -117.421601 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -16.311 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: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -325.227393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.227393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.227393 (E_RNA) where: Base-Base interactions energy: -210.115 where: short stacking energy: -107.291 Base-Backbone interact. energy: -0.310 local terms energy: -114.802800 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -299.959029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.959029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.959029 (E_RNA) where: Base-Base interactions energy: -202.551 where: short stacking energy: -101.487 Base-Backbone interact. energy: -0.943 local terms energy: -96.464601 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -315.198255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.198255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.198255 (E_RNA) where: Base-Base interactions energy: -205.310 where: short stacking energy: -84.000 Base-Backbone interact. energy: -0.098 local terms energy: -109.790991 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -263.740745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.740745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.740745 (E_RNA) where: Base-Base interactions energy: -178.427 where: short stacking energy: -75.483 Base-Backbone interact. energy: -0.577 local terms energy: -84.737073 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -251.308011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.308011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.308011 (E_RNA) where: Base-Base interactions energy: -154.522 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.423 local terms energy: -96.363105 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -237.665471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.665471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.665471 (E_RNA) where: Base-Base interactions energy: -154.266 where: short stacking energy: -76.003 Base-Backbone interact. energy: -0.615 local terms energy: -82.783945 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -155.894570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.894570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.894570 (E_RNA) where: Base-Base interactions energy: -75.281 where: short stacking energy: -42.265 Base-Backbone interact. energy: -0.845 local terms energy: -79.768611 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -121.315945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.315945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.315945 (E_RNA) where: Base-Base interactions energy: -53.372 where: short stacking energy: -52.873 Base-Backbone interact. energy: 0.322 local terms energy: -68.266106 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -6.271 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: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -378.481374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.481374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.481374 (E_RNA) where: Base-Base interactions energy: -260.054 where: short stacking energy: -103.006 Base-Backbone interact. energy: -0.377 local terms energy: -118.050547 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -337.327968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.327968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.327968 (E_RNA) where: Base-Base interactions energy: -214.776 where: short stacking energy: -116.139 Base-Backbone interact. energy: -0.004 local terms energy: -122.548208 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -358.728010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.728010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.728010 (E_RNA) where: Base-Base interactions energy: -246.303 where: short stacking energy: -112.774 Base-Backbone interact. energy: -0.564 local terms energy: -111.861206 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -32.671 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: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -311.035089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.035089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.035089 (E_RNA) where: Base-Base interactions energy: -213.749 where: short stacking energy: -79.839 Base-Backbone interact. energy: -0.343 local terms energy: -96.942986 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -286.711137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.711137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.711137 (E_RNA) where: Base-Base interactions energy: -184.922 where: short stacking energy: -95.489 Base-Backbone interact. energy: -0.216 local terms energy: -101.573035 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -25.525 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: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -256.592789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.592789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.592789 (E_RNA) where: Base-Base interactions energy: -149.004 where: short stacking energy: -75.919 Base-Backbone interact. energy: -0.186 local terms energy: -107.403332 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -257.349550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.349550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.349550 (E_RNA) where: Base-Base interactions energy: -177.497 where: short stacking energy: -79.064 Base-Backbone interact. energy: -0.562 local terms energy: -79.289739 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -234.295710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.295710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.295710 (E_RNA) where: Base-Base interactions energy: -146.134 where: short stacking energy: -71.173 Base-Backbone interact. energy: -0.466 local terms energy: -87.695764 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -13.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -129.640692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.640692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.640692 (E_RNA) where: Base-Base interactions energy: -53.928 where: short stacking energy: -53.928 Base-Backbone interact. energy: -0.966 local terms energy: -74.746370 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -16.658 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: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -112.892636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.892636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.892636 (E_RNA) where: Base-Base interactions energy: -38.572 where: short stacking energy: -38.572 Base-Backbone interact. energy: -0.315 local terms energy: -74.006416 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -3.892 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: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -381.360482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.360482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.360482 (E_RNA) where: Base-Base interactions energy: -259.519 where: short stacking energy: -104.546 Base-Backbone interact. energy: -0.304 local terms energy: -121.537559 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -339.055895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.055895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.055895 (E_RNA) where: Base-Base interactions energy: -220.219 where: short stacking energy: -111.672 Base-Backbone interact. energy: -0.114 local terms energy: -118.723220 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -359.492542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.492542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.492542 (E_RNA) where: Base-Base interactions energy: -238.062 where: short stacking energy: -115.868 Base-Backbone interact. energy: -0.025 local terms energy: -121.405583 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -315.795901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.795901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.795901 (E_RNA) where: Base-Base interactions energy: -210.560 where: short stacking energy: -93.949 Base-Backbone interact. energy: -0.597 local terms energy: -104.638595 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -258.583916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.583916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.583916 (E_RNA) where: Base-Base interactions energy: -167.104 where: short stacking energy: -77.988 Base-Backbone interact. energy: -0.189 local terms energy: -91.291232 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -291.301306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.301306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.301306 (E_RNA) where: Base-Base interactions energy: -187.870 where: short stacking energy: -95.106 Base-Backbone interact. energy: -1.030 local terms energy: -102.400636 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -12.020 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: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -220.706006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.706006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.706006 (E_RNA) where: Base-Base interactions energy: -124.956 where: short stacking energy: -59.805 Base-Backbone interact. energy: -0.189 local terms energy: -95.560754 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -223.585816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.585816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.585816 (E_RNA) where: Base-Base interactions energy: -135.152 where: short stacking energy: -50.110 Base-Backbone interact. energy: 0.318 local terms energy: -88.752257 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -116.672644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.672644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.672644 (E_RNA) where: Base-Base interactions energy: -39.715 where: short stacking energy: -39.715 Base-Backbone interact. energy: 0.037 local terms energy: -76.994877 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -108.538730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.538730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.538730 (E_RNA) where: Base-Base interactions energy: -37.944 where: short stacking energy: -31.088 Base-Backbone interact. energy: -2.062 local terms energy: -68.532129 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -10.069 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: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -385.040406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.040406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.040406 (E_RNA) where: Base-Base interactions energy: -260.412 where: short stacking energy: -106.631 Base-Backbone interact. energy: -1.490 local terms energy: -123.137639 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -30.428 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: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -366.842312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.842312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.842312 (E_RNA) where: Base-Base interactions energy: -244.771 where: short stacking energy: -112.856 Base-Backbone interact. energy: 0.176 local terms energy: -122.247288 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -322.076411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.076411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.076411 (E_RNA) where: Base-Base interactions energy: -205.447 where: short stacking energy: -109.089 Base-Backbone interact. energy: 0.293 local terms energy: -116.923085 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -32.798 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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -335.286430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.286430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.286430 (E_RNA) where: Base-Base interactions energy: -229.399 where: short stacking energy: -95.135 Base-Backbone interact. energy: -1.192 local terms energy: -104.694712 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -278.684947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.684947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.684947 (E_RNA) where: Base-Base interactions energy: -174.211 where: short stacking energy: -97.300 Base-Backbone interact. energy: -0.007 local terms energy: -104.466306 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -291.777586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.777586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.777586 (E_RNA) where: Base-Base interactions energy: -207.475 where: short stacking energy: -88.442 Base-Backbone interact. energy: -0.299 local terms energy: -84.003008 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -225.732454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.732454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.732454 (E_RNA) where: Base-Base interactions energy: -142.437 where: short stacking energy: -70.399 Base-Backbone interact. energy: -0.584 local terms energy: -82.711127 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -12.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -235.751710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.751710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.751710 (E_RNA) where: Base-Base interactions energy: -148.996 where: short stacking energy: -51.740 Base-Backbone interact. energy: -0.830 local terms energy: -85.926053 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -8.865 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: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -115.475566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.475566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.475566 (E_RNA) where: Base-Base interactions energy: -40.386 where: short stacking energy: -40.386 Base-Backbone interact. energy: -0.288 local terms energy: -74.800762 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -154.591170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.591170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.591170 (E_RNA) where: Base-Base interactions energy: -86.870 where: short stacking energy: -53.606 Base-Backbone interact. energy: -0.231 local terms energy: -67.490155 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -378.145538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.145538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.145538 (E_RNA) where: Base-Base interactions energy: -249.545 where: short stacking energy: -112.077 Base-Backbone interact. energy: -0.011 local terms energy: -128.589573 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -371.436940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.436940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.436940 (E_RNA) where: Base-Base interactions energy: -256.784 where: short stacking energy: -103.230 Base-Backbone interact. energy: -0.412 local terms energy: -114.240985 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -320.541781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.541781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.541781 (E_RNA) where: Base-Base interactions energy: -216.255 where: short stacking energy: -75.758 Base-Backbone interact. energy: -1.195 local terms energy: -103.091416 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -308.728810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.728810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.728810 (E_RNA) where: Base-Base interactions energy: -194.124 where: short stacking energy: -94.798 Base-Backbone interact. energy: -0.432 local terms energy: -114.173539 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -16.724 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: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -305.733771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.733771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.733771 (E_RNA) where: Base-Base interactions energy: -209.906 where: short stacking energy: -91.520 Base-Backbone interact. energy: 0.356 local terms energy: -96.183707 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -254.912496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.912496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.912496 (E_RNA) where: Base-Base interactions energy: -168.501 where: short stacking energy: -76.970 Base-Backbone interact. energy: 0.336 local terms energy: -86.747259 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -214.934913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.934913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.934913 (E_RNA) where: Base-Base interactions energy: -122.723 where: short stacking energy: -76.097 Base-Backbone interact. energy: 0.059 local terms energy: -92.270789 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -222.842035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.842035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.842035 (E_RNA) where: Base-Base interactions energy: -138.397 where: short stacking energy: -66.887 Base-Backbone interact. energy: 1.494 local terms energy: -85.938864 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -9.603 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: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -173.039137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.039137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.039137 (E_RNA) where: Base-Base interactions energy: -92.329 where: short stacking energy: -60.457 Base-Backbone interact. energy: -1.019 local terms energy: -79.690973 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -112.319599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.319599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.319599 (E_RNA) where: Base-Base interactions energy: -40.094 where: short stacking energy: -26.291 Base-Backbone interact. energy: -0.152 local terms energy: -72.073777 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: 7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -365.624105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.624105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.624105 (E_RNA) where: Base-Base interactions energy: -246.310 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.012 local terms energy: -119.301847 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -37.957 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: 53 Temperature: 0.950000 Total energy: -370.092429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.092429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.092429 (E_RNA) where: Base-Base interactions energy: -263.836 where: short stacking energy: -107.923 Base-Backbone interact. energy: -0.407 local terms energy: -105.848884 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -318.294784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.294784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.294784 (E_RNA) where: Base-Base interactions energy: -225.486 where: short stacking energy: -86.553 Base-Backbone interact. energy: -1.500 local terms energy: -91.308931 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -327.308624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.308624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.308624 (E_RNA) where: Base-Base interactions energy: -217.729 where: short stacking energy: -114.742 Base-Backbone interact. energy: -1.997 local terms energy: -107.582947 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -321.062605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.062605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.062605 (E_RNA) where: Base-Base interactions energy: -210.367 where: short stacking energy: -89.342 Base-Backbone interact. energy: -0.897 local terms energy: -109.797942 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -238.376511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.376511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.376511 (E_RNA) where: Base-Base interactions energy: -133.269 where: short stacking energy: -71.024 Base-Backbone interact. energy: -0.124 local terms energy: -104.983697 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -255.240909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.240909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.240909 (E_RNA) where: Base-Base interactions energy: -169.327 where: short stacking energy: -78.221 Base-Backbone interact. energy: -0.185 local terms energy: -85.728539 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -217.859781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.859781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.859781 (E_RNA) where: Base-Base interactions energy: -140.599 where: short stacking energy: -64.916 Base-Backbone interact. energy: -0.148 local terms energy: -77.113347 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -156.520418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.520418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.520418 (E_RNA) where: Base-Base interactions energy: -83.785 where: short stacking energy: -35.352 Base-Backbone interact. energy: 0.159 local terms energy: -72.894593 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -1.211 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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -112.684546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.684546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.684546 (E_RNA) where: Base-Base interactions energy: -43.798 where: short stacking energy: -31.993 Base-Backbone interact. energy: -1.298 local terms energy: -67.588611 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -0.393 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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -369.925478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.925478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.925478 (E_RNA) where: Base-Base interactions energy: -253.648 where: short stacking energy: -104.638 Base-Backbone interact. energy: -0.222 local terms energy: -116.055604 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -364.568652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.568652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.568652 (E_RNA) where: Base-Base interactions energy: -247.900 where: short stacking energy: -116.151 Base-Backbone interact. energy: -0.257 local terms energy: -116.410890 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -35.010 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: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -318.701324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.701324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.701324 (E_RNA) where: Base-Base interactions energy: -204.710 where: short stacking energy: -103.973 Base-Backbone interact. energy: -0.382 local terms energy: -113.609148 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -29.043 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -316.833249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.833249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.833249 (E_RNA) where: Base-Base interactions energy: -212.696 where: short stacking energy: -84.783 Base-Backbone interact. energy: -1.160 local terms energy: -102.977803 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -15.288 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -335.170062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.170062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.170062 (E_RNA) where: Base-Base interactions energy: -231.158 where: short stacking energy: -99.959 Base-Backbone interact. energy: -0.187 local terms energy: -103.825440 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -219.930013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.930013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.930013 (E_RNA) where: Base-Base interactions energy: -127.507 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.218 local terms energy: -92.204990 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -264.188488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.188488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.188488 (E_RNA) where: Base-Base interactions energy: -165.051 where: short stacking energy: -78.281 Base-Backbone interact. energy: -0.222 local terms energy: -98.915289 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -264.339131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.339131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.339131 (E_RNA) where: Base-Base interactions energy: -168.589 where: short stacking energy: -84.074 Base-Backbone interact. energy: -0.576 local terms energy: -95.173657 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -18.678 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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -121.234103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.234103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.234103 (E_RNA) where: Base-Base interactions energy: -40.013 where: short stacking energy: -40.478 Base-Backbone interact. energy: -0.348 local terms energy: -80.873148 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -183.115013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.115013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.115013 (E_RNA) where: Base-Base interactions energy: -113.173 where: short stacking energy: -53.963 Base-Backbone interact. energy: -0.066 local terms energy: -69.876524 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -7.385 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: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -374.652754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.652754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.652754 (E_RNA) where: Base-Base interactions energy: -263.008 where: short stacking energy: -103.547 Base-Backbone interact. energy: -0.616 local terms energy: -111.028755 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -364.079993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.079993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.079993 (E_RNA) where: Base-Base interactions energy: -243.469 where: short stacking energy: -109.343 Base-Backbone interact. energy: -0.989 local terms energy: -119.621461 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -18.927 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: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -313.508146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.508146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.508146 (E_RNA) where: Base-Base interactions energy: -201.744 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.077 local terms energy: -111.686465 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -333.943172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.943172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.943172 (E_RNA) where: Base-Base interactions energy: -226.098 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.968 local terms energy: -106.876625 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -30.142 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -309.032284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.032284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.032284 (E_RNA) where: Base-Base interactions energy: -207.511 where: short stacking energy: -89.641 Base-Backbone interact. energy: -0.045 local terms energy: -101.476014 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -263.983424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.983424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.983424 (E_RNA) where: Base-Base interactions energy: -168.168 where: short stacking energy: -76.601 Base-Backbone interact. energy: 0.804 local terms energy: -96.619287 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -226.555651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.555651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.555651 (E_RNA) where: Base-Base interactions energy: -136.314 where: short stacking energy: -72.537 Base-Backbone interact. energy: -0.300 local terms energy: -89.941335 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -266.149545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.149545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.149545 (E_RNA) where: Base-Base interactions energy: -168.900 where: short stacking energy: -79.091 Base-Backbone interact. energy: -0.036 local terms energy: -97.212720 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -15.483 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: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -123.894971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.894971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.894971 (E_RNA) where: Base-Base interactions energy: -47.754 where: short stacking energy: -47.754 Base-Backbone interact. energy: -0.161 local terms energy: -75.979742 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -200.426510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.426510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.426510 (E_RNA) where: Base-Base interactions energy: -130.089 where: short stacking energy: -59.789 Base-Backbone interact. energy: -0.281 local terms energy: -70.055912 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -376.773902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.773902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.773902 (E_RNA) where: Base-Base interactions energy: -247.207 where: short stacking energy: -115.223 Base-Backbone interact. energy: -0.282 local terms energy: -129.285019 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -376.762171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.762171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.762171 (E_RNA) where: Base-Base interactions energy: -261.908 where: short stacking energy: -100.931 Base-Backbone interact. energy: -1.282 local terms energy: -113.572699 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -326.590759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.590759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.590759 (E_RNA) where: Base-Base interactions energy: -216.397 where: short stacking energy: -87.878 Base-Backbone interact. energy: -1.495 local terms energy: -108.698325 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -25.848 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: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -329.841770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.841770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.841770 (E_RNA) where: Base-Base interactions energy: -206.813 where: short stacking energy: -112.178 Base-Backbone interact. energy: 0.963 local terms energy: -123.991441 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -276.600158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.600158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.600158 (E_RNA) where: Base-Base interactions energy: -179.833 where: short stacking energy: -89.273 Base-Backbone interact. energy: -0.328 local terms energy: -96.439015 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -294.990195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.990195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.990195 (E_RNA) where: Base-Base interactions energy: -208.046 where: short stacking energy: -71.928 Base-Backbone interact. energy: 0.817 local terms energy: -87.761115 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -10.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -256.772809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.772809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.772809 (E_RNA) where: Base-Base interactions energy: -159.922 where: short stacking energy: -70.795 Base-Backbone interact. energy: -0.083 local terms energy: -96.768413 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -196.062731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.062731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.062731 (E_RNA) where: Base-Base interactions energy: -114.102 where: short stacking energy: -53.311 Base-Backbone interact. energy: -1.031 local terms energy: -80.930328 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -175.865897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.865897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.865897 (E_RNA) where: Base-Base interactions energy: -98.005 where: short stacking energy: -52.201 Base-Backbone interact. energy: -0.300 local terms energy: -77.561180 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -134.242855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.242855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.242855 (E_RNA) where: Base-Base interactions energy: -47.047 where: short stacking energy: -40.894 Base-Backbone interact. energy: -0.421 local terms energy: -86.774886 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -354.483341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.483341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.483341 (E_RNA) where: Base-Base interactions energy: -233.668 where: short stacking energy: -109.432 Base-Backbone interact. energy: -1.521 local terms energy: -119.294117 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -371.646339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.646339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.646339 (E_RNA) where: Base-Base interactions energy: -256.325 where: short stacking energy: -99.083 Base-Backbone interact. energy: -0.722 local terms energy: -114.599534 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -327.177912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.177912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.177912 (E_RNA) where: Base-Base interactions energy: -222.118 where: short stacking energy: -85.631 Base-Backbone interact. energy: -0.413 local terms energy: -104.647444 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -303.719612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.719612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.719612 (E_RNA) where: Base-Base interactions energy: -200.761 where: short stacking energy: -106.246 Base-Backbone interact. energy: -0.015 local terms energy: -102.943765 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -18.539 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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -323.007024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.007024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.007024 (E_RNA) where: Base-Base interactions energy: -207.443 where: short stacking energy: -111.692 Base-Backbone interact. energy: -1.648 local terms energy: -113.915622 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -16.076 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: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -299.792745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.792745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.792745 (E_RNA) where: Base-Base interactions energy: -198.587 where: short stacking energy: -79.942 Base-Backbone interact. energy: -1.580 local terms energy: -99.625896 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -274.745630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.745630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.745630 (E_RNA) where: Base-Base interactions energy: -181.904 where: short stacking energy: -85.590 Base-Backbone interact. energy: -0.669 local terms energy: -92.172867 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -156.402939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.402939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.402939 (E_RNA) where: Base-Base interactions energy: -77.478 where: short stacking energy: -48.994 Base-Backbone interact. energy: -1.258 local terms energy: -77.666729 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: 0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -206.537907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.537907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.537907 (E_RNA) where: Base-Base interactions energy: -124.223 where: short stacking energy: -59.798 Base-Backbone interact. energy: -0.282 local terms energy: -82.032716 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -111.262351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.262351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.262351 (E_RNA) where: Base-Base interactions energy: -50.884 where: short stacking energy: -26.178 Base-Backbone interact. energy: -0.483 local terms energy: -59.895416 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: 0.118 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: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -372.395970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.395970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.395970 (E_RNA) where: Base-Base interactions energy: -262.417 where: short stacking energy: -112.867 Base-Backbone interact. energy: -0.774 local terms energy: -109.205017 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -367.830064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.830064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.830064 (E_RNA) where: Base-Base interactions energy: -239.112 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.162 local terms energy: -128.556153 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -20.211 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: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -325.776519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.776519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.776519 (E_RNA) where: Base-Base interactions energy: -220.130 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.275 local terms energy: -105.371346 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -301.433637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.433637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.433637 (E_RNA) where: Base-Base interactions energy: -196.572 where: short stacking energy: -97.713 Base-Backbone interact. energy: -0.386 local terms energy: -104.475749 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -16.016 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: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -308.163364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.163364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.163364 (E_RNA) where: Base-Base interactions energy: -199.220 where: short stacking energy: -95.301 Base-Backbone interact. energy: -0.049 local terms energy: -108.894003 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -299.345422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.345422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.345422 (E_RNA) where: Base-Base interactions energy: -207.307 where: short stacking energy: -87.838 Base-Backbone interact. energy: -0.383 local terms energy: -91.655292 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -266.145750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.145750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.145750 (E_RNA) where: Base-Base interactions energy: -166.094 where: short stacking energy: -75.451 Base-Backbone interact. energy: -0.171 local terms energy: -99.881403 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -177.180184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.180184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.180184 (E_RNA) where: Base-Base interactions energy: -90.117 where: short stacking energy: -46.730 Base-Backbone interact. energy: -0.581 local terms energy: -86.482405 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -200.487086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.487086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.487086 (E_RNA) where: Base-Base interactions energy: -119.544 where: short stacking energy: -51.775 Base-Backbone interact. energy: -0.082 local terms energy: -80.861947 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -11.145 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: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -120.470807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.470807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.470807 (E_RNA) where: Base-Base interactions energy: -44.954 where: short stacking energy: -44.954 Base-Backbone interact. energy: -0.292 local terms energy: -75.224719 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -364.531102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.531102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.531102 (E_RNA) where: Base-Base interactions energy: -261.689 where: short stacking energy: -103.384 Base-Backbone interact. energy: -0.411 local terms energy: -102.430733 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -354.373379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.373379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.373379 (E_RNA) where: Base-Base interactions energy: -229.768 where: short stacking energy: -110.518 Base-Backbone interact. energy: -0.622 local terms energy: -123.983851 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -33.585 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: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -343.997215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.997215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.997215 (E_RNA) where: Base-Base interactions energy: -234.809 where: short stacking energy: -99.680 Base-Backbone interact. energy: -1.106 local terms energy: -108.082574 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -18.330 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: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -318.339157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.339157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.339157 (E_RNA) where: Base-Base interactions energy: -203.982 where: short stacking energy: -105.198 Base-Backbone interact. energy: -1.480 local terms energy: -112.876942 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -16.550 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: 59 Temperature: 1.100000 Total energy: -308.002833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.002833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.002833 (E_RNA) where: Base-Base interactions energy: -199.549 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.175 local terms energy: -108.279008 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -301.941354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.941354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.941354 (E_RNA) where: Base-Base interactions energy: -209.565 where: short stacking energy: -87.325 Base-Backbone interact. energy: -1.043 local terms energy: -91.333449 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -15.617 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: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -264.340947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.340947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.340947 (E_RNA) where: Base-Base interactions energy: -167.746 where: short stacking energy: -79.281 Base-Backbone interact. energy: -0.074 local terms energy: -96.521312 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -208.489624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.489624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.489624 (E_RNA) where: Base-Base interactions energy: -128.100 where: short stacking energy: -58.601 Base-Backbone interact. energy: -0.367 local terms energy: -80.022175 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -10.769 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: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -203.610752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.610752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.610752 (E_RNA) where: Base-Base interactions energy: -121.966 where: short stacking energy: -62.760 Base-Backbone interact. energy: -0.320 local terms energy: -81.324973 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -8.024 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: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -113.781461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.781461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.781461 (E_RNA) where: Base-Base interactions energy: -34.558 where: short stacking energy: -24.297 Base-Backbone interact. energy: -0.285 local terms energy: -78.938449 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -6.027 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: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -369.370218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.370218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.370218 (E_RNA) where: Base-Base interactions energy: -253.363 where: short stacking energy: -103.717 Base-Backbone interact. energy: -0.592 local terms energy: -115.414446 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -18.552 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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -331.799846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.799846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.799846 (E_RNA) where: Base-Base interactions energy: -210.926 where: short stacking energy: -104.694 Base-Backbone interact. energy: -0.006 local terms energy: -120.867500 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -347.509760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.509760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.509760 (E_RNA) where: Base-Base interactions energy: -238.244 where: short stacking energy: -102.247 Base-Backbone interact. energy: -0.019 local terms energy: -109.247462 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -319.975562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.975562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.975562 (E_RNA) where: Base-Base interactions energy: -211.413 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.062 local terms energy: -108.500715 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -12.288 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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -300.700179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.700179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.700179 (E_RNA) where: Base-Base interactions energy: -200.474 where: short stacking energy: -88.903 Base-Backbone interact. energy: -0.323 local terms energy: -99.903102 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -274.068616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.068616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.068616 (E_RNA) where: Base-Base interactions energy: -174.810 where: short stacking energy: -89.301 Base-Backbone interact. energy: -0.773 local terms energy: -98.484936 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -24.820 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: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -266.004305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.004305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.004305 (E_RNA) where: Base-Base interactions energy: -173.248 where: short stacking energy: -80.804 Base-Backbone interact. energy: -0.331 local terms energy: -92.425293 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -221.611048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.611048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.611048 (E_RNA) where: Base-Base interactions energy: -129.535 where: short stacking energy: -59.554 Base-Backbone interact. energy: 0.798 local terms energy: -92.874388 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -140.123481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.123481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.123481 (E_RNA) where: Base-Base interactions energy: -71.831 where: short stacking energy: -46.626 Base-Backbone interact. energy: 1.303 local terms energy: -69.594943 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -0.397 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -131.006418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.006418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.006418 (E_RNA) where: Base-Base interactions energy: -54.122 where: short stacking energy: -34.990 Base-Backbone interact. energy: -0.290 local terms energy: -76.594537 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -7.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -373.553185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.553185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.553185 (E_RNA) where: Base-Base interactions energy: -262.182 where: short stacking energy: -102.205 Base-Backbone interact. energy: -0.968 local terms energy: -110.403686 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -358.859302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.859302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.859302 (E_RNA) where: Base-Base interactions energy: -243.443 where: short stacking energy: -100.447 Base-Backbone interact. energy: 1.144 local terms energy: -116.560006 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -328.131819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.131819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.131819 (E_RNA) where: Base-Base interactions energy: -217.151 where: short stacking energy: -96.112 Base-Backbone interact. energy: -0.362 local terms energy: -110.618188 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -315.573493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.573493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.573493 (E_RNA) where: Base-Base interactions energy: -220.763 where: short stacking energy: -91.631 Base-Backbone interact. energy: 0.345 local terms energy: -95.155614 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -24.297 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: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -313.641794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.641794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.641794 (E_RNA) where: Base-Base interactions energy: -200.260 where: short stacking energy: -101.788 Base-Backbone interact. energy: -0.064 local terms energy: -113.317956 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -15.082 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: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -287.730990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.730990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.730990 (E_RNA) where: Base-Base interactions energy: -187.327 where: short stacking energy: -94.463 Base-Backbone interact. energy: -0.216 local terms energy: -100.187504 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -280.131357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.131357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.131357 (E_RNA) where: Base-Base interactions energy: -184.035 where: short stacking energy: -73.023 Base-Backbone interact. energy: -0.996 local terms energy: -95.099938 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -215.472858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.472858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.472858 (E_RNA) where: Base-Base interactions energy: -131.423 where: short stacking energy: -57.037 Base-Backbone interact. energy: -0.128 local terms energy: -83.922413 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -150.657127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.657127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.657127 (E_RNA) where: Base-Base interactions energy: -76.685 where: short stacking energy: -41.162 Base-Backbone interact. energy: -0.196 local terms energy: -73.776021 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -8.018 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: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -119.198043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.198043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.198043 (E_RNA) where: Base-Base interactions energy: -60.371 where: short stacking energy: -46.747 Base-Backbone interact. energy: 0.583 local terms energy: -59.410750 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -383.271343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.271343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.271343 (E_RNA) where: Base-Base interactions energy: -269.021 where: short stacking energy: -105.690 Base-Backbone interact. energy: -0.758 local terms energy: -113.492922 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -338.713155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.713155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.713155 (E_RNA) where: Base-Base interactions energy: -227.147 where: short stacking energy: -93.618 Base-Backbone interact. energy: -0.163 local terms energy: -111.402780 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -333.298171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.298171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.298171 (E_RNA) where: Base-Base interactions energy: -228.287 where: short stacking energy: -93.353 Base-Backbone interact. energy: -1.057 local terms energy: -103.954373 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -330.663898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.663898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.663898 (E_RNA) where: Base-Base interactions energy: -219.275 where: short stacking energy: -100.850 Base-Backbone interact. energy: 0.568 local terms energy: -111.956844 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -20.602 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -292.284793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.284793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.284793 (E_RNA) where: Base-Base interactions energy: -188.534 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.185 local terms energy: -103.565605 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -314.966580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.966580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.966580 (E_RNA) where: Base-Base interactions energy: -195.877 where: short stacking energy: -105.820 Base-Backbone interact. energy: -0.005 local terms energy: -119.083809 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -31.438 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: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -256.827988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.827988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.827988 (E_RNA) where: Base-Base interactions energy: -157.739 where: short stacking energy: -77.804 Base-Backbone interact. energy: 0.709 local terms energy: -99.798162 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -19.230 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: 62 Temperature: 1.250000 Total energy: -221.489688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.489688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.489688 (E_RNA) where: Base-Base interactions energy: -136.468 where: short stacking energy: -66.097 Base-Backbone interact. energy: -0.103 local terms energy: -84.918974 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -111.741242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.741242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.741242 (E_RNA) where: Base-Base interactions energy: -46.355 where: short stacking energy: -36.322 Base-Backbone interact. energy: -0.393 local terms energy: -64.992751 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -157.641292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.641292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.641292 (E_RNA) where: Base-Base interactions energy: -82.340 where: short stacking energy: -54.974 Base-Backbone interact. energy: 1.291 local terms energy: -76.591793 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -378.669572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.669572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.669572 (E_RNA) where: Base-Base interactions energy: -261.465 where: short stacking energy: -105.120 Base-Backbone interact. energy: -0.165 local terms energy: -117.038761 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -31.450 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: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -361.983463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.983463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.983463 (E_RNA) where: Base-Base interactions energy: -247.431 where: short stacking energy: -106.609 Base-Backbone interact. energy: -0.002 local terms energy: -114.549851 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -326.559285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.559285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.559285 (E_RNA) where: Base-Base interactions energy: -228.423 where: short stacking energy: -76.344 Base-Backbone interact. energy: -0.345 local terms energy: -97.790984 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -360.898469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.898469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.898469 (E_RNA) where: Base-Base interactions energy: -236.332 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.028 local terms energy: -124.537812 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -37.800 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: 63 Temperature: 1.100000 Total energy: -278.409995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.409995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.409995 (E_RNA) where: Base-Base interactions energy: -169.933 where: short stacking energy: -82.515 Base-Backbone interact. energy: -0.270 local terms energy: -108.206543 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -22.956 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: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -255.488678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.488678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.488678 (E_RNA) where: Base-Base interactions energy: -169.694 where: short stacking energy: -79.616 Base-Backbone interact. energy: -0.233 local terms energy: -85.562600 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -12.893 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: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -300.911743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.911743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.911743 (E_RNA) where: Base-Base interactions energy: -196.326 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.103 local terms energy: -104.482534 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -241.922739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.922739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.922739 (E_RNA) where: Base-Base interactions energy: -152.951 where: short stacking energy: -72.446 Base-Backbone interact. energy: 0.103 local terms energy: -89.074810 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -125.167337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.167337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.167337 (E_RNA) where: Base-Base interactions energy: -48.248 where: short stacking energy: -47.637 Base-Backbone interact. energy: 0.896 local terms energy: -77.815346 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -2.274 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: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -123.258889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.258889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.258889 (E_RNA) where: Base-Base interactions energy: -61.805 where: short stacking energy: -25.455 Base-Backbone interact. energy: -0.478 local terms energy: -60.975842 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: 2.085 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: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -377.643484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.643484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.643484 (E_RNA) where: Base-Base interactions energy: -268.528 where: short stacking energy: -107.167 Base-Backbone interact. energy: -0.613 local terms energy: -108.502793 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -357.299588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.299588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.299588 (E_RNA) where: Base-Base interactions energy: -240.198 where: short stacking energy: -107.293 Base-Backbone interact. energy: -0.084 local terms energy: -117.017842 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -369.607439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.607439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.607439 (E_RNA) where: Base-Base interactions energy: -243.135 where: short stacking energy: -121.012 Base-Backbone interact. energy: -0.492 local terms energy: -125.979805 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -36.202 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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -313.533417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.533417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.533417 (E_RNA) where: Base-Base interactions energy: -220.679 where: short stacking energy: -90.935 Base-Backbone interact. energy: -0.932 local terms energy: -91.922231 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -283.990941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.990941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.990941 (E_RNA) where: Base-Base interactions energy: -174.090 where: short stacking energy: -88.674 Base-Backbone interact. energy: -0.550 local terms energy: -109.351333 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -282.193460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.193460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.193460 (E_RNA) where: Base-Base interactions energy: -189.495 where: short stacking energy: -85.995 Base-Backbone interact. energy: -0.914 local terms energy: -91.784756 where: bonds (distance) C4'-P energy: -8.858 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -225.368574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.368574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.368574 (E_RNA) where: Base-Base interactions energy: -159.036 where: short stacking energy: -62.561 Base-Backbone interact. energy: -0.593 local terms energy: -65.739869 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -8.939 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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -316.270443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.270443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.270443 (E_RNA) where: Base-Base interactions energy: -206.288 where: short stacking energy: -108.421 Base-Backbone interact. energy: -0.694 local terms energy: -109.288539 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -126.897218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.897218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.897218 (E_RNA) where: Base-Base interactions energy: -52.722 where: short stacking energy: -44.097 Base-Backbone interact. energy: -0.409 local terms energy: -73.765898 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -6.669 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: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -129.426083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.426083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.426083 (E_RNA) where: Base-Base interactions energy: -64.368 where: short stacking energy: -40.533 Base-Backbone interact. energy: 0.791 local terms energy: -65.848679 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -382.115548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.115548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.115548 (E_RNA) where: Base-Base interactions energy: -266.344 where: short stacking energy: -106.944 Base-Backbone interact. energy: -0.301 local terms energy: -115.470644 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -365.444412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.444412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.444412 (E_RNA) where: Base-Base interactions energy: -237.693 where: short stacking energy: -118.202 Base-Backbone interact. energy: 2.467 local terms energy: -130.218883 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -336.984354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.984354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.984354 (E_RNA) where: Base-Base interactions energy: -230.056 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.499 local terms energy: -106.429740 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -315.345660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.345660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.345660 (E_RNA) where: Base-Base interactions energy: -202.121 where: short stacking energy: -103.052 Base-Backbone interact. energy: -0.100 local terms energy: -113.124674 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -15.369 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: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -323.170882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.170882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.170882 (E_RNA) where: Base-Base interactions energy: -215.505 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.674 local terms energy: -106.991626 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -233.733453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.733453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.733453 (E_RNA) where: Base-Base interactions energy: -139.434 where: short stacking energy: -68.661 Base-Backbone interact. energy: -0.217 local terms energy: -94.082337 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -258.509580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.509580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.509580 (E_RNA) where: Base-Base interactions energy: -158.632 where: short stacking energy: -73.755 Base-Backbone interact. energy: -0.328 local terms energy: -99.549278 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -291.739148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.739148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.739148 (E_RNA) where: Base-Base interactions energy: -191.076 where: short stacking energy: -95.646 Base-Backbone interact. energy: -0.148 local terms energy: -100.514947 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -15.946 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: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -106.928768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.928768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.928768 (E_RNA) where: Base-Base interactions energy: -40.421 where: short stacking energy: -40.278 Base-Backbone interact. energy: -0.122 local terms energy: -66.385503 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -5.360 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: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -107.625517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.625517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.625517 (E_RNA) where: Base-Base interactions energy: -38.794 where: short stacking energy: -28.410 Base-Backbone interact. energy: -0.303 local terms energy: -68.528332 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -7.941 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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -387.010321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.010321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.010321 (E_RNA) where: Base-Base interactions energy: -270.848 where: short stacking energy: -102.850 Base-Backbone interact. energy: -0.099 local terms energy: -116.063209 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -354.579662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.579662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.579662 (E_RNA) where: Base-Base interactions energy: -239.035 where: short stacking energy: -111.142 Base-Backbone interact. energy: -0.023 local terms energy: -115.521697 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -337.983972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.983972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.983972 (E_RNA) where: Base-Base interactions energy: -219.298 where: short stacking energy: -85.594 Base-Backbone interact. energy: -2.153 local terms energy: -116.532958 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -307.255146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.255146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.255146 (E_RNA) where: Base-Base interactions energy: -208.138 where: short stacking energy: -109.297 Base-Backbone interact. energy: 0.154 local terms energy: -99.271879 where: bonds (distance) C4'-P energy: -8.313 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -27.615 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: 66 Temperature: 1.100000 Total energy: -316.173264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.173264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.173264 (E_RNA) where: Base-Base interactions energy: -221.971 where: short stacking energy: -82.174 Base-Backbone interact. energy: -0.432 local terms energy: -93.769970 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -241.512242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.512242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.512242 (E_RNA) where: Base-Base interactions energy: -142.001 where: short stacking energy: -84.801 Base-Backbone interact. energy: -1.043 local terms energy: -98.468141 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -18.008 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: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -294.736096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.736096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.736096 (E_RNA) where: Base-Base interactions energy: -198.770 where: short stacking energy: -99.740 Base-Backbone interact. energy: -0.432 local terms energy: -95.534575 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -258.284429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.284429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.284429 (E_RNA) where: Base-Base interactions energy: -154.921 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.032 local terms energy: -103.330966 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -125.857750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.857750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.857750 (E_RNA) where: Base-Base interactions energy: -49.685 where: short stacking energy: -49.685 Base-Backbone interact. energy: 0.111 local terms energy: -76.284434 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -134.249656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.249656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.249656 (E_RNA) where: Base-Base interactions energy: -55.325 where: short stacking energy: -34.930 Base-Backbone interact. energy: 1.055 local terms energy: -79.980305 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -1.925 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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -383.669709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.669709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.669709 (E_RNA) where: Base-Base interactions energy: -266.515 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.775 local terms energy: -116.379553 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -352.640577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.640577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.640577 (E_RNA) where: Base-Base interactions energy: -241.233 where: short stacking energy: -99.629 Base-Backbone interact. energy: -1.709 local terms energy: -109.698679 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -13.339 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: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -337.650389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.650389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.650389 (E_RNA) where: Base-Base interactions energy: -228.033 where: short stacking energy: -105.978 Base-Backbone interact. energy: -0.180 local terms energy: -109.437222 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -10.539 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -305.310216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.310216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.310216 (E_RNA) where: Base-Base interactions energy: -209.680 where: short stacking energy: -76.376 Base-Backbone interact. energy: 0.687 local terms energy: -96.317133 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -283.164115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.164115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.164115 (E_RNA) where: Base-Base interactions energy: -177.052 where: short stacking energy: -90.697 Base-Backbone interact. energy: -0.109 local terms energy: -106.004008 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -311.311983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.311983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.311983 (E_RNA) where: Base-Base interactions energy: -205.597 where: short stacking energy: -107.538 Base-Backbone interact. energy: -0.589 local terms energy: -105.125926 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -211.383794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.383794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.383794 (E_RNA) where: Base-Base interactions energy: -123.063 where: short stacking energy: -54.634 Base-Backbone interact. energy: -0.631 local terms energy: -87.690296 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -10.330 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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -267.423281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.423281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.423281 (E_RNA) where: Base-Base interactions energy: -171.618 where: short stacking energy: -85.949 Base-Backbone interact. energy: -0.181 local terms energy: -95.624427 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -120.644432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.644432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.644432 (E_RNA) where: Base-Base interactions energy: -48.815 where: short stacking energy: -48.035 Base-Backbone interact. energy: -0.199 local terms energy: -71.630423 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -99.423058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.423058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.423058 (E_RNA) where: Base-Base interactions energy: -39.847 where: short stacking energy: -32.097 Base-Backbone interact. energy: -0.199 local terms energy: -59.376381 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: 1.515 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: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -388.318887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.318887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.318887 (E_RNA) where: Base-Base interactions energy: -270.219 where: short stacking energy: -108.934 Base-Backbone interact. energy: -0.319 local terms energy: -117.781156 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -346.183249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.183249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.183249 (E_RNA) where: Base-Base interactions energy: -229.966 where: short stacking energy: -103.704 Base-Backbone interact. energy: 0.479 local terms energy: -116.696856 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -339.221995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.221995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.221995 (E_RNA) where: Base-Base interactions energy: -236.197 where: short stacking energy: -103.722 Base-Backbone interact. energy: -0.434 local terms energy: -102.590542 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -310.431852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.431852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.431852 (E_RNA) where: Base-Base interactions energy: -204.622 where: short stacking energy: -85.349 Base-Backbone interact. energy: -0.724 local terms energy: -105.086139 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -319.164427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.164427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.164427 (E_RNA) where: Base-Base interactions energy: -213.364 where: short stacking energy: -109.116 Base-Backbone interact. energy: -1.039 local terms energy: -104.762001 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -277.932317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.932317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.932317 (E_RNA) where: Base-Base interactions energy: -174.046 where: short stacking energy: -92.635 Base-Backbone interact. energy: -1.669 local terms energy: -102.217028 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -270.150006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.150006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.150006 (E_RNA) where: Base-Base interactions energy: -168.877 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.366 local terms energy: -100.906993 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -223.396019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.396019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.396019 (E_RNA) where: Base-Base interactions energy: -133.752 where: short stacking energy: -72.802 Base-Backbone interact. energy: -1.401 local terms energy: -88.243542 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -173.407002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.407002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.407002 (E_RNA) where: Base-Base interactions energy: -92.112 where: short stacking energy: -55.116 Base-Backbone interact. energy: -1.280 local terms energy: -80.015370 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -16.473 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: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -160.473558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.473558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.473558 (E_RNA) where: Base-Base interactions energy: -90.331 where: short stacking energy: -50.941 Base-Backbone interact. energy: 0.335 local terms energy: -70.477492 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -390.449264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.449264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.449264 (E_RNA) where: Base-Base interactions energy: -275.555 where: short stacking energy: -118.018 Base-Backbone interact. energy: -0.082 local terms energy: -114.811885 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -342.493386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.493386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.493386 (E_RNA) where: Base-Base interactions energy: -233.406 where: short stacking energy: -90.705 Base-Backbone interact. energy: 0.002 local terms energy: -109.089061 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -339.073235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.073235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.073235 (E_RNA) where: Base-Base interactions energy: -234.385 where: short stacking energy: -96.380 Base-Backbone interact. energy: -0.117 local terms energy: -104.571467 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -323.378188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.378188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.378188 (E_RNA) where: Base-Base interactions energy: -211.192 where: short stacking energy: -112.254 Base-Backbone interact. energy: -0.046 local terms energy: -112.139655 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -309.212734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.212734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.212734 (E_RNA) where: Base-Base interactions energy: -207.372 where: short stacking energy: -86.669 Base-Backbone interact. energy: -0.203 local terms energy: -101.636879 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -288.109070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.109070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.109070 (E_RNA) where: Base-Base interactions energy: -180.947 where: short stacking energy: -84.907 Base-Backbone interact. energy: -0.835 local terms energy: -106.326808 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -28.310 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: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -257.352575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.352575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.352575 (E_RNA) where: Base-Base interactions energy: -159.632 where: short stacking energy: -77.689 Base-Backbone interact. energy: -0.213 local terms energy: -97.507618 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -18.828 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: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -173.327474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.327474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.327474 (E_RNA) where: Base-Base interactions energy: -95.584 where: short stacking energy: -47.728 Base-Backbone interact. energy: 0.437 local terms energy: -78.180223 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -192.964452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.964452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.964452 (E_RNA) where: Base-Base interactions energy: -107.960 where: short stacking energy: -52.661 Base-Backbone interact. energy: 1.798 local terms energy: -86.801992 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -12.667 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: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -118.501993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.501993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.501993 (E_RNA) where: Base-Base interactions energy: -44.391 where: short stacking energy: -42.099 Base-Backbone interact. energy: -0.327 local terms energy: -73.784360 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -2.240 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: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -365.865533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.865533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.865533 (E_RNA) where: Base-Base interactions energy: -243.263 where: short stacking energy: -103.284 Base-Backbone interact. energy: -0.200 local terms energy: -122.402419 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -372.417127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.417127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.417127 (E_RNA) where: Base-Base interactions energy: -256.419 where: short stacking energy: -107.083 Base-Backbone interact. energy: -0.194 local terms energy: -115.803730 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -31.958 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -338.743719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.743719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.743719 (E_RNA) where: Base-Base interactions energy: -229.201 where: short stacking energy: -97.287 Base-Backbone interact. energy: -0.613 local terms energy: -108.929757 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -330.362481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.362481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.362481 (E_RNA) where: Base-Base interactions energy: -216.932 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.112 local terms energy: -113.318491 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -12.742 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: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -320.988545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.988545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.988545 (E_RNA) where: Base-Base interactions energy: -222.210 where: short stacking energy: -79.411 Base-Backbone interact. energy: -0.741 local terms energy: -98.038208 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -295.734720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.734720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.734720 (E_RNA) where: Base-Base interactions energy: -184.419 where: short stacking energy: -88.494 Base-Backbone interact. energy: -0.293 local terms energy: -111.023185 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -14.074 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: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -242.332375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.332375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.332375 (E_RNA) where: Base-Base interactions energy: -153.253 where: short stacking energy: -80.666 Base-Backbone interact. energy: -0.228 local terms energy: -88.851549 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -181.535777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.535777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.535777 (E_RNA) where: Base-Base interactions energy: -104.426 where: short stacking energy: -69.373 Base-Backbone interact. energy: -0.584 local terms energy: -76.525469 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -0.049 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: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -117.033607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.033607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.033607 (E_RNA) where: Base-Base interactions energy: -54.679 where: short stacking energy: -47.371 Base-Backbone interact. energy: -0.446 local terms energy: -61.908268 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: 1.070 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -185.021408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.021408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.021408 (E_RNA) where: Base-Base interactions energy: -101.023 where: short stacking energy: -51.029 Base-Backbone interact. energy: -0.302 local terms energy: -83.696837 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -365.942352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.942352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.942352 (E_RNA) where: Base-Base interactions energy: -252.655 where: short stacking energy: -104.412 Base-Backbone interact. energy: -0.753 local terms energy: -112.534552 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -374.632489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.632489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.632489 (E_RNA) where: Base-Base interactions energy: -262.791 where: short stacking energy: -103.919 Base-Backbone interact. energy: 0.709 local terms energy: -112.550590 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -349.656389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.656389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.656389 (E_RNA) where: Base-Base interactions energy: -237.566 where: short stacking energy: -104.730 Base-Backbone interact. energy: -0.787 local terms energy: -111.304120 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -326.570997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.570997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.570997 (E_RNA) where: Base-Base interactions energy: -212.873 where: short stacking energy: -108.630 Base-Backbone interact. energy: -0.774 local terms energy: -112.923312 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -18.345 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: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -337.890489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.890489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.890489 (E_RNA) where: Base-Base interactions energy: -226.101 where: short stacking energy: -96.716 Base-Backbone interact. energy: -0.749 local terms energy: -111.040575 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -292.337732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.337732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.337732 (E_RNA) where: Base-Base interactions energy: -190.698 where: short stacking energy: -95.745 Base-Backbone interact. energy: -0.459 local terms energy: -101.180199 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -261.501248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.501248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.501248 (E_RNA) where: Base-Base interactions energy: -166.965 where: short stacking energy: -84.620 Base-Backbone interact. energy: -0.133 local terms energy: -94.402983 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -132.555886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.555886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.555886 (E_RNA) where: Base-Base interactions energy: -50.858 where: short stacking energy: -31.193 Base-Backbone interact. energy: 0.619 local terms energy: -82.316906 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -7.878 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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -165.046556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.046556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.046556 (E_RNA) where: Base-Base interactions energy: -98.293 where: short stacking energy: -52.387 Base-Backbone interact. energy: -0.303 local terms energy: -66.450143 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -185.359242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.359242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.359242 (E_RNA) where: Base-Base interactions energy: -113.832 where: short stacking energy: -61.231 Base-Backbone interact. energy: -0.409 local terms energy: -71.118054 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -5.755 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: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -380.851242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.851242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.851242 (E_RNA) where: Base-Base interactions energy: -267.227 where: short stacking energy: -104.601 Base-Backbone interact. energy: -0.235 local terms energy: -113.388872 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -349.835872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.835872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.835872 (E_RNA) where: Base-Base interactions energy: -243.438 where: short stacking energy: -108.170 Base-Backbone interact. energy: 2.052 local terms energy: -108.449230 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -18.543 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: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -348.254186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.254186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.254186 (E_RNA) where: Base-Base interactions energy: -237.570 where: short stacking energy: -108.807 Base-Backbone interact. energy: -0.025 local terms energy: -110.659292 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -17.111 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -320.680553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.680553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.680553 (E_RNA) where: Base-Base interactions energy: -207.479 where: short stacking energy: -102.987 Base-Backbone interact. energy: -0.237 local terms energy: -112.964503 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -14.185 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: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -304.761620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.761620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.761620 (E_RNA) where: Base-Base interactions energy: -207.028 where: short stacking energy: -86.798 Base-Backbone interact. energy: -0.215 local terms energy: -97.518903 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -290.251006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.251006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.251006 (E_RNA) where: Base-Base interactions energy: -186.878 where: short stacking energy: -97.926 Base-Backbone interact. energy: -0.779 local terms energy: -102.594341 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -15.066 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: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -265.444362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.444362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.444362 (E_RNA) where: Base-Base interactions energy: -173.195 where: short stacking energy: -71.641 Base-Backbone interact. energy: -0.555 local terms energy: -91.694364 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -9.456 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: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -119.117568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.117568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.117568 (E_RNA) where: Base-Base interactions energy: -40.752 where: short stacking energy: -32.440 Base-Backbone interact. energy: 1.693 local terms energy: -80.058112 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: 0.425 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: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -213.299006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.299006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.299006 (E_RNA) where: Base-Base interactions energy: -127.093 where: short stacking energy: -68.320 Base-Backbone interact. energy: 0.060 local terms energy: -86.265794 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -129.709139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.709139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.709139 (E_RNA) where: Base-Base interactions energy: -65.852 where: short stacking energy: -30.782 Base-Backbone interact. energy: 2.584 local terms energy: -66.440877 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: 0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -389.319812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.319812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.319812 (E_RNA) where: Base-Base interactions energy: -277.684 where: short stacking energy: -113.690 Base-Backbone interact. energy: -0.537 local terms energy: -111.098366 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -30.922 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: 73 Temperature: 0.950000 Total energy: -352.633306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.633306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.633306 (E_RNA) where: Base-Base interactions energy: -234.142 where: short stacking energy: -109.117 Base-Backbone interact. energy: 0.121 local terms energy: -118.611732 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -344.536127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.536127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.536127 (E_RNA) where: Base-Base interactions energy: -232.026 where: short stacking energy: -98.754 Base-Backbone interact. energy: -0.108 local terms energy: -112.402996 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -330.569674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.569674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.569674 (E_RNA) where: Base-Base interactions energy: -206.666 where: short stacking energy: -98.096 Base-Backbone interact. energy: -0.736 local terms energy: -123.168471 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -306.052554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.052554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.052554 (E_RNA) where: Base-Base interactions energy: -208.702 where: short stacking energy: -87.909 Base-Backbone interact. energy: 2.160 local terms energy: -99.510669 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -20.394 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: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -267.479707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.479707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.479707 (E_RNA) where: Base-Base interactions energy: -176.045 where: short stacking energy: -71.923 Base-Backbone interact. energy: -0.539 local terms energy: -90.895574 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -274.802730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.802730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.802730 (E_RNA) where: Base-Base interactions energy: -183.241 where: short stacking energy: -88.223 Base-Backbone interact. energy: -0.122 local terms energy: -91.439891 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -215.261850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.261850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.261850 (E_RNA) where: Base-Base interactions energy: -124.535 where: short stacking energy: -70.606 Base-Backbone interact. energy: -0.562 local terms energy: -90.165214 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -11.922 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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -133.222045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.222045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.222045 (E_RNA) where: Base-Base interactions energy: -54.740 where: short stacking energy: -39.132 Base-Backbone interact. energy: -0.667 local terms energy: -77.815545 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: 2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -107.472929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.472929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.472929 (E_RNA) where: Base-Base interactions energy: -37.538 where: short stacking energy: -30.916 Base-Backbone interact. energy: 1.661 local terms energy: -71.595888 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -390.277915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.277915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.277915 (E_RNA) where: Base-Base interactions energy: -277.150 where: short stacking energy: -108.098 Base-Backbone interact. energy: -0.418 local terms energy: -112.709591 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -27.059 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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -358.182470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.182470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.182470 (E_RNA) where: Base-Base interactions energy: -252.437 where: short stacking energy: -107.042 Base-Backbone interact. energy: -1.137 local terms energy: -104.608635 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -25.700 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -343.559318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.559318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.559318 (E_RNA) where: Base-Base interactions energy: -237.498 where: short stacking energy: -101.438 Base-Backbone interact. energy: -0.091 local terms energy: -105.971149 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -24.896 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -323.943321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.943321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.943321 (E_RNA) where: Base-Base interactions energy: -215.041 where: short stacking energy: -107.774 Base-Backbone interact. energy: -0.030 local terms energy: -108.871889 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -13.478 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: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -309.488435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.488435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.488435 (E_RNA) where: Base-Base interactions energy: -203.788 where: short stacking energy: -85.934 Base-Backbone interact. energy: -0.648 local terms energy: -105.052374 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -18.300 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: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -269.867960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.867960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.867960 (E_RNA) where: Base-Base interactions energy: -177.759 where: short stacking energy: -78.930 Base-Backbone interact. energy: -0.626 local terms energy: -91.483339 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -270.321954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.321954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.321954 (E_RNA) where: Base-Base interactions energy: -172.218 where: short stacking energy: -75.956 Base-Backbone interact. energy: -0.261 local terms energy: -97.842175 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -215.709283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.709283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.709283 (E_RNA) where: Base-Base interactions energy: -122.245 where: short stacking energy: -70.863 Base-Backbone interact. energy: -0.253 local terms energy: -93.211780 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -120.239879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.239879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.239879 (E_RNA) where: Base-Base interactions energy: -51.400 where: short stacking energy: -37.223 Base-Backbone interact. energy: -0.800 local terms energy: -68.039220 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -13.693 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: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -121.077206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.077206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.077206 (E_RNA) where: Base-Base interactions energy: -53.939 where: short stacking energy: -37.508 Base-Backbone interact. energy: 4.852 local terms energy: -71.989636 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: 0.952 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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -386.789518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.789518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.789518 (E_RNA) where: Base-Base interactions energy: -268.516 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.226 local terms energy: -118.047593 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -30.708 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: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -366.206117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.206117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.206117 (E_RNA) where: Base-Base interactions energy: -245.948 where: short stacking energy: -112.093 Base-Backbone interact. energy: -0.068 local terms energy: -120.189907 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -351.684389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.684389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.684389 (E_RNA) where: Base-Base interactions energy: -246.116 where: short stacking energy: -100.045 Base-Backbone interact. energy: 2.435 local terms energy: -108.003374 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -29.109 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -319.021317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.021317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.021317 (E_RNA) where: Base-Base interactions energy: -211.226 where: short stacking energy: -104.590 Base-Backbone interact. energy: -0.226 local terms energy: -107.569551 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -290.113213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.113213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.113213 (E_RNA) where: Base-Base interactions energy: -193.662 where: short stacking energy: -73.999 Base-Backbone interact. energy: -0.200 local terms energy: -96.250785 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -293.346680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.346680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.346680 (E_RNA) where: Base-Base interactions energy: -191.236 where: short stacking energy: -100.332 Base-Backbone interact. energy: 0.682 local terms energy: -102.792349 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -15.246 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: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -291.320180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.320180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.320180 (E_RNA) where: Base-Base interactions energy: -180.780 where: short stacking energy: -99.872 Base-Backbone interact. energy: 0.098 local terms energy: -110.638527 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -213.249501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.249501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.249501 (E_RNA) where: Base-Base interactions energy: -132.823 where: short stacking energy: -87.460 Base-Backbone interact. energy: -0.050 local terms energy: -80.375793 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -17.837 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: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -165.190663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.190663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.190663 (E_RNA) where: Base-Base interactions energy: -93.000 where: short stacking energy: -45.092 Base-Backbone interact. energy: -0.418 local terms energy: -71.772724 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -115.877822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.877822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.877822 (E_RNA) where: Base-Base interactions energy: -57.300 where: short stacking energy: -27.448 Base-Backbone interact. energy: -0.596 local terms energy: -57.982071 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: 4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -388.175154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.175154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.175154 (E_RNA) where: Base-Base interactions energy: -268.570 where: short stacking energy: -109.903 Base-Backbone interact. energy: -0.233 local terms energy: -119.371320 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -356.771983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.771983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.771983 (E_RNA) where: Base-Base interactions energy: -244.957 where: short stacking energy: -107.951 Base-Backbone interact. energy: -0.211 local terms energy: -111.604561 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -340.295414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.295414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.295414 (E_RNA) where: Base-Base interactions energy: -224.429 where: short stacking energy: -114.469 Base-Backbone interact. energy: -1.400 local terms energy: -114.466297 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -331.368737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.368737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.368737 (E_RNA) where: Base-Base interactions energy: -226.558 where: short stacking energy: -100.865 Base-Backbone interact. energy: -0.228 local terms energy: -104.582880 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -305.902562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.902562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.902562 (E_RNA) where: Base-Base interactions energy: -209.259 where: short stacking energy: -85.538 Base-Backbone interact. energy: -0.121 local terms energy: -96.522601 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -290.685875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.685875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.685875 (E_RNA) where: Base-Base interactions energy: -191.967 where: short stacking energy: -93.741 Base-Backbone interact. energy: -0.517 local terms energy: -98.202596 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -10.088 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: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -265.623393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.623393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.623393 (E_RNA) where: Base-Base interactions energy: -169.313 where: short stacking energy: -79.089 Base-Backbone interact. energy: -0.064 local terms energy: -96.246181 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -25.444 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -203.396711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.396711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.396711 (E_RNA) where: Base-Base interactions energy: -124.543 where: short stacking energy: -69.581 Base-Backbone interact. energy: -0.724 local terms energy: -78.129506 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -132.561889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.561889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.561889 (E_RNA) where: Base-Base interactions energy: -63.742 where: short stacking energy: -44.289 Base-Backbone interact. energy: -0.054 local terms energy: -68.766073 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -12.265 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: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -128.320060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.320060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.320060 (E_RNA) where: Base-Base interactions energy: -54.086 where: short stacking energy: -39.259 Base-Backbone interact. energy: 0.131 local terms energy: -74.365734 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -384.716963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.716963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.716963 (E_RNA) where: Base-Base interactions energy: -269.787 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.219 local terms energy: -114.710983 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -16.562 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: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -352.702053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.702053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.702053 (E_RNA) where: Base-Base interactions energy: -223.477 where: short stacking energy: -114.334 Base-Backbone interact. energy: -0.142 local terms energy: -129.083700 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -332.662811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.662811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.662811 (E_RNA) where: Base-Base interactions energy: -230.237 where: short stacking energy: -102.899 Base-Backbone interact. energy: -0.257 local terms energy: -102.168366 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -333.431557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.431557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.431557 (E_RNA) where: Base-Base interactions energy: -226.493 where: short stacking energy: -96.527 Base-Backbone interact. energy: 0.218 local terms energy: -107.156956 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -27.812 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: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -301.293253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.293253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.293253 (E_RNA) where: Base-Base interactions energy: -210.760 where: short stacking energy: -79.181 Base-Backbone interact. energy: -1.953 local terms energy: -88.580778 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -10.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -301.527758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.527758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.527758 (E_RNA) where: Base-Base interactions energy: -195.170 where: short stacking energy: -92.431 Base-Backbone interact. energy: -0.061 local terms energy: -106.296485 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -255.338127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.338127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.338127 (E_RNA) where: Base-Base interactions energy: -162.714 where: short stacking energy: -79.719 Base-Backbone interact. energy: 0.208 local terms energy: -92.832064 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -140.817140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.817140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.817140 (E_RNA) where: Base-Base interactions energy: -72.949 where: short stacking energy: -36.805 Base-Backbone interact. energy: 0.115 local terms energy: -67.983179 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -10.237 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: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -194.561627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.561627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.561627 (E_RNA) where: Base-Base interactions energy: -109.516 where: short stacking energy: -45.740 Base-Backbone interact. energy: -0.553 local terms energy: -84.493376 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -116.019805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.019805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.019805 (E_RNA) where: Base-Base interactions energy: -39.949 where: short stacking energy: -36.388 Base-Backbone interact. energy: -0.567 local terms energy: -75.503255 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -3.442 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: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -379.892655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.892655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.892655 (E_RNA) where: Base-Base interactions energy: -265.701 where: short stacking energy: -105.318 Base-Backbone interact. energy: -0.226 local terms energy: -113.965904 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -17.904 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -342.172833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.172833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.172833 (E_RNA) where: Base-Base interactions energy: -215.545 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.538 local terms energy: -126.089307 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -345.585640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.585640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.585640 (E_RNA) where: Base-Base interactions energy: -236.759 where: short stacking energy: -106.252 Base-Backbone interact. energy: -0.128 local terms energy: -108.697909 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -326.600938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.600938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.600938 (E_RNA) where: Base-Base interactions energy: -228.586 where: short stacking energy: -97.812 Base-Backbone interact. energy: 3.874 local terms energy: -101.888060 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -9.563 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -294.645217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.645217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.645217 (E_RNA) where: Base-Base interactions energy: -184.323 where: short stacking energy: -90.509 Base-Backbone interact. energy: -1.184 local terms energy: -109.137990 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -293.832883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.832883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.832883 (E_RNA) where: Base-Base interactions energy: -193.403 where: short stacking energy: -93.274 Base-Backbone interact. energy: -0.419 local terms energy: -100.011734 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -258.374354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.374354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.374354 (E_RNA) where: Base-Base interactions energy: -171.428 where: short stacking energy: -73.342 Base-Backbone interact. energy: -0.463 local terms energy: -86.483333 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -17.375 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: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -120.623349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.623349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.623349 (E_RNA) where: Base-Base interactions energy: -51.894 where: short stacking energy: -38.280 Base-Backbone interact. energy: -0.073 local terms energy: -68.655605 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -196.756749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.756749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.756749 (E_RNA) where: Base-Base interactions energy: -104.809 where: short stacking energy: -57.683 Base-Backbone interact. energy: -0.394 local terms energy: -91.553718 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -109.960235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.960235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.960235 (E_RNA) where: Base-Base interactions energy: -39.536 where: short stacking energy: -36.834 Base-Backbone interact. energy: -0.153 local terms energy: -70.271210 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -387.105378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.105378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.105378 (E_RNA) where: Base-Base interactions energy: -267.946 where: short stacking energy: -112.005 Base-Backbone interact. energy: 0.674 local terms energy: -119.832878 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -339.810103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.810103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.810103 (E_RNA) where: Base-Base interactions energy: -228.913 where: short stacking energy: -103.837 Base-Backbone interact. energy: -1.076 local terms energy: -109.821061 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -11.330 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: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -340.645232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.645232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.645232 (E_RNA) where: Base-Base interactions energy: -216.788 where: short stacking energy: -113.192 Base-Backbone interact. energy: -2.318 local terms energy: -121.539315 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -34.892 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: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -342.608961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.608961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.608961 (E_RNA) where: Base-Base interactions energy: -232.892 where: short stacking energy: -102.839 Base-Backbone interact. energy: -0.003 local terms energy: -109.714049 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -305.375976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.375976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.375976 (E_RNA) where: Base-Base interactions energy: -199.223 where: short stacking energy: -90.653 Base-Backbone interact. energy: -0.174 local terms energy: -105.979365 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -13.155 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: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -282.438244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.438244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.438244 (E_RNA) where: Base-Base interactions energy: -178.511 where: short stacking energy: -86.956 Base-Backbone interact. energy: -0.030 local terms energy: -103.897072 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -28.192 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: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -292.090854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.090854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.090854 (E_RNA) where: Base-Base interactions energy: -190.007 where: short stacking energy: -69.946 Base-Backbone interact. energy: -0.960 local terms energy: -101.123552 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.342 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -182.614411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.614411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.614411 (E_RNA) where: Base-Base interactions energy: -106.098 where: short stacking energy: -57.503 Base-Backbone interact. energy: -0.334 local terms energy: -76.182222 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -124.718184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.718184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.718184 (E_RNA) where: Base-Base interactions energy: -58.790 where: short stacking energy: -44.400 Base-Backbone interact. energy: -0.249 local terms energy: -65.678254 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -112.046781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.046781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.046781 (E_RNA) where: Base-Base interactions energy: -39.397 where: short stacking energy: -34.250 Base-Backbone interact. energy: 0.262 local terms energy: -72.912226 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -386.155554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.155554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.155554 (E_RNA) where: Base-Base interactions energy: -267.198 where: short stacking energy: -103.817 Base-Backbone interact. energy: 0.204 local terms energy: -119.161811 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -346.052233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.052233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.052233 (E_RNA) where: Base-Base interactions energy: -230.242 where: short stacking energy: -108.099 Base-Backbone interact. energy: -0.859 local terms energy: -114.950895 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -351.183157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.183157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.183157 (E_RNA) where: Base-Base interactions energy: -241.819 where: short stacking energy: -115.159 Base-Backbone interact. energy: -0.001 local terms energy: -109.363194 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -330.344118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.344118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.344118 (E_RNA) where: Base-Base interactions energy: -221.059 where: short stacking energy: -111.926 Base-Backbone interact. energy: 0.790 local terms energy: -110.075044 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -281.119958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.119958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.119958 (E_RNA) where: Base-Base interactions energy: -172.689 where: short stacking energy: -90.933 Base-Backbone interact. energy: -1.540 local terms energy: -106.891192 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -28.117 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -297.082114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.082114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.082114 (E_RNA) where: Base-Base interactions energy: -202.221 where: short stacking energy: -85.376 Base-Backbone interact. energy: -0.541 local terms energy: -94.319977 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -278.343017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.343017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.343017 (E_RNA) where: Base-Base interactions energy: -193.230 where: short stacking energy: -77.757 Base-Backbone interact. energy: -0.313 local terms energy: -84.799993 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -194.741861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.741861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.741861 (E_RNA) where: Base-Base interactions energy: -104.048 where: short stacking energy: -59.376 Base-Backbone interact. energy: -0.649 local terms energy: -90.044909 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -121.764920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.764920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.764920 (E_RNA) where: Base-Base interactions energy: -50.757 where: short stacking energy: -35.933 Base-Backbone interact. energy: -0.219 local terms energy: -70.788622 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -153.180006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.180006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.180006 (E_RNA) where: Base-Base interactions energy: -80.861 where: short stacking energy: -39.469 Base-Backbone interact. energy: -0.996 local terms energy: -71.322600 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -392.774270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.774270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.774270 (E_RNA) where: Base-Base interactions energy: -274.226 where: short stacking energy: -110.251 Base-Backbone interact. energy: -1.868 local terms energy: -116.680533 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -362.502639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.502639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.502639 (E_RNA) where: Base-Base interactions energy: -244.935 where: short stacking energy: -119.191 Base-Backbone interact. energy: -0.271 local terms energy: -117.297354 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -29.002 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: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -338.232796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.232796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.232796 (E_RNA) where: Base-Base interactions energy: -237.614 where: short stacking energy: -108.758 Base-Backbone interact. energy: -0.073 local terms energy: -100.545325 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -29.570 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: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -329.683264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.683264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.683264 (E_RNA) where: Base-Base interactions energy: -212.677 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.639 local terms energy: -116.366760 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -33.806 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -286.220307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.220307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.220307 (E_RNA) where: Base-Base interactions energy: -182.110 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.015 local terms energy: -104.096192 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -15.014 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: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -289.735690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.735690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.735690 (E_RNA) where: Base-Base interactions energy: -193.382 where: short stacking energy: -77.050 Base-Backbone interact. energy: -1.063 local terms energy: -95.291333 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -312.181417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.181417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.181417 (E_RNA) where: Base-Base interactions energy: -219.498 where: short stacking energy: -96.520 Base-Backbone interact. energy: -0.102 local terms energy: -92.581565 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -146.634773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.634773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.634773 (E_RNA) where: Base-Base interactions energy: -74.550 where: short stacking energy: -58.566 Base-Backbone interact. energy: -0.297 local terms energy: -71.787397 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -9.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -183.850806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.850806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.850806 (E_RNA) where: Base-Base interactions energy: -112.313 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.349 local terms energy: -71.188662 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -150.866958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.866958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.866958 (E_RNA) where: Base-Base interactions energy: -71.359 where: short stacking energy: -44.561 Base-Backbone interact. energy: 1.242 local terms energy: -80.749633 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -9.391 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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -384.519005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.519005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.519005 (E_RNA) where: Base-Base interactions energy: -262.270 where: short stacking energy: -106.141 Base-Backbone interact. energy: -0.341 local terms energy: -121.907915 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -18.043 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -367.857781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.857781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.857781 (E_RNA) where: Base-Base interactions energy: -252.726 where: short stacking energy: -120.664 Base-Backbone interact. energy: -1.175 local terms energy: -113.956495 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -344.808472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.808472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.808472 (E_RNA) where: Base-Base interactions energy: -240.621 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.262 local terms energy: -103.924822 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -319.451449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.451449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.451449 (E_RNA) where: Base-Base interactions energy: -203.062 where: short stacking energy: -113.494 Base-Backbone interact. energy: -0.056 local terms energy: -116.333498 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -283.618276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.618276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.618276 (E_RNA) where: Base-Base interactions energy: -179.371 where: short stacking energy: -100.101 Base-Backbone interact. energy: -0.966 local terms energy: -103.281135 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -29.338 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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -285.074623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.074623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.074623 (E_RNA) where: Base-Base interactions energy: -198.380 where: short stacking energy: -66.637 Base-Backbone interact. energy: -0.528 local terms energy: -86.166074 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -7.099 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: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -319.889576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.889576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.889576 (E_RNA) where: Base-Base interactions energy: -222.160 where: short stacking energy: -91.004 Base-Backbone interact. energy: -0.675 local terms energy: -97.054578 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -140.199411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.199411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.199411 (E_RNA) where: Base-Base interactions energy: -64.692 where: short stacking energy: -46.015 Base-Backbone interact. energy: -0.351 local terms energy: -75.155593 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -165.988716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.988716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.988716 (E_RNA) where: Base-Base interactions energy: -89.404 where: short stacking energy: -42.430 Base-Backbone interact. energy: -0.289 local terms energy: -76.295971 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -107.203349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.203349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.203349 (E_RNA) where: Base-Base interactions energy: -44.864 where: short stacking energy: -31.382 Base-Backbone interact. energy: -0.810 local terms energy: -61.529107 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: 7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -389.919310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.919310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.919310 (E_RNA) where: Base-Base interactions energy: -264.548 where: short stacking energy: -105.854 Base-Backbone interact. energy: -0.335 local terms energy: -125.036622 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -348.735634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.735634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.735634 (E_RNA) where: Base-Base interactions energy: -233.053 where: short stacking energy: -105.843 Base-Backbone interact. energy: 0.140 local terms energy: -115.823059 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -29.919 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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -364.552183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.552183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.552183 (E_RNA) where: Base-Base interactions energy: -249.806 where: short stacking energy: -116.043 Base-Backbone interact. energy: -0.147 local terms energy: -114.599782 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -323.600010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.600010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.600010 (E_RNA) where: Base-Base interactions energy: -209.843 where: short stacking energy: -111.045 Base-Backbone interact. energy: -0.184 local terms energy: -113.572281 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -20.090 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: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -284.699315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.699315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.699315 (E_RNA) where: Base-Base interactions energy: -177.933 where: short stacking energy: -95.919 Base-Backbone interact. energy: -0.014 local terms energy: -106.752490 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -29.014 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -314.465195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.465195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.465195 (E_RNA) where: Base-Base interactions energy: -217.603 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.348 local terms energy: -96.513774 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -252.979447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.979447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.979447 (E_RNA) where: Base-Base interactions energy: -157.628 where: short stacking energy: -70.186 Base-Backbone interact. energy: -0.075 local terms energy: -95.276655 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -10.817 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: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -178.201444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.201444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.201444 (E_RNA) where: Base-Base interactions energy: -101.091 where: short stacking energy: -48.553 Base-Backbone interact. energy: -0.287 local terms energy: -76.823233 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -9.815 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: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -121.909667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.909667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.909667 (E_RNA) where: Base-Base interactions energy: -55.282 where: short stacking energy: -55.147 Base-Backbone interact. energy: -0.204 local terms energy: -66.423861 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -108.770998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.770998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.770998 (E_RNA) where: Base-Base interactions energy: -38.297 where: short stacking energy: -36.657 Base-Backbone interact. energy: -0.287 local terms energy: -70.187135 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -384.529459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.529459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.529459 (E_RNA) where: Base-Base interactions energy: -267.533 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.226 local terms energy: -116.769855 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -15.995 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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -350.948360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.948360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.948360 (E_RNA) where: Base-Base interactions energy: -237.906 where: short stacking energy: -104.967 Base-Backbone interact. energy: -1.113 local terms energy: -111.930001 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -346.992898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.992898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.992898 (E_RNA) where: Base-Base interactions energy: -230.327 where: short stacking energy: -110.679 Base-Backbone interact. energy: -0.012 local terms energy: -116.653846 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -335.276930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.276930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.276930 (E_RNA) where: Base-Base interactions energy: -215.748 where: short stacking energy: -109.251 Base-Backbone interact. energy: -1.054 local terms energy: -118.474866 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -317.995584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.995584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.995584 (E_RNA) where: Base-Base interactions energy: -218.439 where: short stacking energy: -96.159 Base-Backbone interact. energy: -0.166 local terms energy: -99.390970 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -261.132691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.132691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.132691 (E_RNA) where: Base-Base interactions energy: -165.490 where: short stacking energy: -77.132 Base-Backbone interact. energy: -0.970 local terms energy: -94.672191 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -275.961741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.961741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.961741 (E_RNA) where: Base-Base interactions energy: -185.788 where: short stacking energy: -80.837 Base-Backbone interact. energy: -1.460 local terms energy: -88.713597 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -193.823985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.823985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.823985 (E_RNA) where: Base-Base interactions energy: -115.200 where: short stacking energy: -45.007 Base-Backbone interact. energy: -0.566 local terms energy: -78.058096 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -13.290 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: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -122.863831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.863831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.863831 (E_RNA) where: Base-Base interactions energy: -41.143 where: short stacking energy: -35.948 Base-Backbone interact. energy: -0.342 local terms energy: -81.378816 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -127.372090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.372090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.372090 (E_RNA) where: Base-Base interactions energy: -38.982 where: short stacking energy: -38.982 Base-Backbone interact. energy: -0.326 local terms energy: -88.064520 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -14.184 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: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -384.351236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.351236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.351236 (E_RNA) where: Base-Base interactions energy: -262.861 where: short stacking energy: -111.002 Base-Backbone interact. energy: -0.474 local terms energy: -121.016228 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -30.614 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: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -366.278527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.278527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.278527 (E_RNA) where: Base-Base interactions energy: -247.939 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.558 local terms energy: -117.780920 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -343.826718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.826718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.826718 (E_RNA) where: Base-Base interactions energy: -228.953 where: short stacking energy: -103.263 Base-Backbone interact. energy: -0.195 local terms energy: -114.678322 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -30.600 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: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -321.971723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.971723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.971723 (E_RNA) where: Base-Base interactions energy: -205.355 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.458 local terms energy: -116.157876 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -33.189 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: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -322.714738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.714738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.714738 (E_RNA) where: Base-Base interactions energy: -212.341 where: short stacking energy: -85.603 Base-Backbone interact. energy: 0.825 local terms energy: -111.198476 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -285.365934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.365934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.365934 (E_RNA) where: Base-Base interactions energy: -183.143 where: short stacking energy: -88.547 Base-Backbone interact. energy: 0.162 local terms energy: -102.384422 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -23.919 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: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -288.556696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.556696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.556696 (E_RNA) where: Base-Base interactions energy: -200.039 where: short stacking energy: -76.893 Base-Backbone interact. energy: 0.453 local terms energy: -88.971136 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -202.400311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.400311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.400311 (E_RNA) where: Base-Base interactions energy: -133.114 where: short stacking energy: -67.847 Base-Backbone interact. energy: 0.188 local terms energy: -69.473739 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -112.045361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.045361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.045361 (E_RNA) where: Base-Base interactions energy: -36.869 where: short stacking energy: -35.699 Base-Backbone interact. energy: 0.123 local terms energy: -75.299928 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -4.405 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: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -131.055706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.055706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.055706 (E_RNA) where: Base-Base interactions energy: -46.851 where: short stacking energy: -45.565 Base-Backbone interact. energy: 0.587 local terms energy: -84.791634 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -393.941137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.941137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.941137 (E_RNA) where: Base-Base interactions energy: -273.827 where: short stacking energy: -107.706 Base-Backbone interact. energy: -0.578 local terms energy: -119.535545 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -363.908437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.908437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.908437 (E_RNA) where: Base-Base interactions energy: -242.178 where: short stacking energy: -115.941 Base-Backbone interact. energy: -0.127 local terms energy: -121.603613 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -34.170 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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -355.677993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.677993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.677993 (E_RNA) where: Base-Base interactions energy: -236.990 where: short stacking energy: -104.834 Base-Backbone interact. energy: -0.259 local terms energy: -118.428885 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -323.113061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.113061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.113061 (E_RNA) where: Base-Base interactions energy: -203.696 where: short stacking energy: -112.537 Base-Backbone interact. energy: -0.813 local terms energy: -118.603559 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -16.205 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: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -334.616787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.616787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.616787 (E_RNA) where: Base-Base interactions energy: -230.580 where: short stacking energy: -101.430 Base-Backbone interact. energy: -2.460 local terms energy: -101.576710 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -297.972047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.972047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.972047 (E_RNA) where: Base-Base interactions energy: -191.907 where: short stacking energy: -98.003 Base-Backbone interact. energy: -0.038 local terms energy: -106.026512 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -289.639491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.639491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.639491 (E_RNA) where: Base-Base interactions energy: -195.455 where: short stacking energy: -65.608 Base-Backbone interact. energy: 1.693 local terms energy: -95.877475 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -10.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -201.910828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.910828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.910828 (E_RNA) where: Base-Base interactions energy: -123.734 where: short stacking energy: -60.859 Base-Backbone interact. energy: 0.371 local terms energy: -78.547673 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -9.041 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: 86 Temperature: 1.300000 Total energy: -146.494117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.494117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.494117 (E_RNA) where: Base-Base interactions energy: -79.868 where: short stacking energy: -42.554 Base-Backbone interact. energy: -0.577 local terms energy: -66.049634 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -1.153 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: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -112.548493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.548493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.548493 (E_RNA) where: Base-Base interactions energy: -36.965 where: short stacking energy: -36.487 Base-Backbone interact. energy: 0.367 local terms energy: -75.950914 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -397.730574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.730574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.730574 (E_RNA) where: Base-Base interactions energy: -288.111 where: short stacking energy: -110.270 Base-Backbone interact. energy: -0.125 local terms energy: -109.495110 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -358.891423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.891423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.891423 (E_RNA) where: Base-Base interactions energy: -237.208 where: short stacking energy: -112.170 Base-Backbone interact. energy: -0.060 local terms energy: -121.622913 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -344.704402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.704402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.704402 (E_RNA) where: Base-Base interactions energy: -228.557 where: short stacking energy: -102.313 Base-Backbone interact. energy: -0.446 local terms energy: -115.701283 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -18.725 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: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -331.539899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.539899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.539899 (E_RNA) where: Base-Base interactions energy: -229.470 where: short stacking energy: -91.028 Base-Backbone interact. energy: -0.826 local terms energy: -101.243868 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -318.808492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.808492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.808492 (E_RNA) where: Base-Base interactions energy: -206.230 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.280 local terms energy: -112.298016 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -273.621350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.621350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.621350 (E_RNA) where: Base-Base interactions energy: -190.987 where: short stacking energy: -64.365 Base-Backbone interact. energy: -1.862 local terms energy: -80.773061 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -267.916778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.916778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.916778 (E_RNA) where: Base-Base interactions energy: -170.419 where: short stacking energy: -84.322 Base-Backbone interact. energy: 0.126 local terms energy: -97.623222 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -172.404278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.404278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.404278 (E_RNA) where: Base-Base interactions energy: -91.470 where: short stacking energy: -60.186 Base-Backbone interact. energy: -0.032 local terms energy: -80.902620 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -15.209 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: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -175.470242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.470242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.470242 (E_RNA) where: Base-Base interactions energy: -96.739 where: short stacking energy: -38.980 Base-Backbone interact. energy: -1.163 local terms energy: -77.568244 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -123.909604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.909604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.909604 (E_RNA) where: Base-Base interactions energy: -47.012 where: short stacking energy: -47.012 Base-Backbone interact. energy: -0.332 local terms energy: -76.565974 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -11.003 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: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -382.854837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.854837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.854837 (E_RNA) where: Base-Base interactions energy: -274.052 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.258 local terms energy: -108.544205 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -336.792963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.792963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.792963 (E_RNA) where: Base-Base interactions energy: -213.730 where: short stacking energy: -99.349 Base-Backbone interact. energy: -0.705 local terms energy: -122.357896 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -19.741 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -338.668824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.668824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.668824 (E_RNA) where: Base-Base interactions energy: -232.448 where: short stacking energy: -99.150 Base-Backbone interact. energy: -0.881 local terms energy: -105.339787 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -343.136155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.136155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.136155 (E_RNA) where: Base-Base interactions energy: -234.813 where: short stacking energy: -99.260 Base-Backbone interact. energy: -0.444 local terms energy: -107.879120 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -317.849734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.849734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.849734 (E_RNA) where: Base-Base interactions energy: -203.337 where: short stacking energy: -102.193 Base-Backbone interact. energy: -0.364 local terms energy: -114.149135 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -33.060 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: 88 Temperature: 1.150000 Total energy: -306.432803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.432803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.432803 (E_RNA) where: Base-Base interactions energy: -209.438 where: short stacking energy: -88.394 Base-Backbone interact. energy: -0.314 local terms energy: -96.680505 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -269.783187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.783187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.783187 (E_RNA) where: Base-Base interactions energy: -171.459 where: short stacking energy: -86.796 Base-Backbone interact. energy: -0.114 local terms energy: -98.209952 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -9.000 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: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -169.104553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.104553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.104553 (E_RNA) where: Base-Base interactions energy: -90.642 where: short stacking energy: -52.394 Base-Backbone interact. energy: 2.346 local terms energy: -80.808982 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -5.255 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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -172.646240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.646240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.646240 (E_RNA) where: Base-Base interactions energy: -102.588 where: short stacking energy: -44.507 Base-Backbone interact. energy: -0.178 local terms energy: -69.879394 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -110.748909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.748909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.748909 (E_RNA) where: Base-Base interactions energy: -40.617 where: short stacking energy: -39.235 Base-Backbone interact. energy: -0.094 local terms energy: -70.038206 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -394.266059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.266059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.266059 (E_RNA) where: Base-Base interactions energy: -277.639 where: short stacking energy: -107.606 Base-Backbone interact. energy: -0.294 local terms energy: -116.333390 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -29.330 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -338.995233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.995233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.995233 (E_RNA) where: Base-Base interactions energy: -223.619 where: short stacking energy: -102.355 Base-Backbone interact. energy: 2.169 local terms energy: -117.544962 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -319.337875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.337875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.337875 (E_RNA) where: Base-Base interactions energy: -216.401 where: short stacking energy: -94.640 Base-Backbone interact. energy: -2.207 local terms energy: -100.729173 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -329.723132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.723132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.723132 (E_RNA) where: Base-Base interactions energy: -216.435 where: short stacking energy: -123.576 Base-Backbone interact. energy: -0.288 local terms energy: -113.000591 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -328.244219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.244219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.244219 (E_RNA) where: Base-Base interactions energy: -226.243 where: short stacking energy: -99.468 Base-Backbone interact. energy: -0.457 local terms energy: -101.543313 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -14.655 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: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -310.211948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.211948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.211948 (E_RNA) where: Base-Base interactions energy: -205.801 where: short stacking energy: -85.994 Base-Backbone interact. energy: -0.934 local terms energy: -103.476775 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -253.271935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.271935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.271935 (E_RNA) where: Base-Base interactions energy: -163.777 where: short stacking energy: -65.042 Base-Backbone interact. energy: -0.513 local terms energy: -88.981915 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -13.648 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: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -175.866548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.866548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.866548 (E_RNA) where: Base-Base interactions energy: -93.639 where: short stacking energy: -45.236 Base-Backbone interact. energy: -0.466 local terms energy: -81.761052 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -133.446624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.446624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.446624 (E_RNA) where: Base-Base interactions energy: -67.888 where: short stacking energy: -41.128 Base-Backbone interact. energy: 0.429 local terms energy: -65.987177 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: 2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -115.729294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.729294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.729294 (E_RNA) where: Base-Base interactions energy: -46.661 where: short stacking energy: -29.706 Base-Backbone interact. energy: -0.289 local terms energy: -68.778930 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: 0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -381.988920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.988920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.988920 (E_RNA) where: Base-Base interactions energy: -270.861 where: short stacking energy: -114.150 Base-Backbone interact. energy: -0.216 local terms energy: -110.912692 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -27.135 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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -349.560612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.560612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.560612 (E_RNA) where: Base-Base interactions energy: -236.777 where: short stacking energy: -109.069 Base-Backbone interact. energy: 0.657 local terms energy: -113.441131 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -324.745345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.745345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.745345 (E_RNA) where: Base-Base interactions energy: -217.757 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.282 local terms energy: -106.706331 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -15.667 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: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -314.626458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.626458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.626458 (E_RNA) where: Base-Base interactions energy: -204.767 where: short stacking energy: -89.332 Base-Backbone interact. energy: -0.159 local terms energy: -109.700051 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -316.655595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.655595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.655595 (E_RNA) where: Base-Base interactions energy: -210.354 where: short stacking energy: -95.710 Base-Backbone interact. energy: 0.079 local terms energy: -106.381289 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -13.965 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: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -306.011394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.011394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.011394 (E_RNA) where: Base-Base interactions energy: -209.290 where: short stacking energy: -89.654 Base-Backbone interact. energy: -0.582 local terms energy: -96.139869 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -21.156 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: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -247.710030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.710030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.710030 (E_RNA) where: Base-Base interactions energy: -159.868 where: short stacking energy: -81.643 Base-Backbone interact. energy: -0.080 local terms energy: -87.762159 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -18.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -172.654300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.654300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.654300 (E_RNA) where: Base-Base interactions energy: -93.451 where: short stacking energy: -48.228 Base-Backbone interact. energy: -0.166 local terms energy: -79.037265 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -110.499674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.499674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.499674 (E_RNA) where: Base-Base interactions energy: -31.935 where: short stacking energy: -31.935 Base-Backbone interact. energy: 1.311 local terms energy: -79.875812 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -7.142 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: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -107.760278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.760278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.760278 (E_RNA) where: Base-Base interactions energy: -43.368 where: short stacking energy: -42.626 Base-Backbone interact. energy: 2.395 local terms energy: -66.787791 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -3.241 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: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -387.495501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.495501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.495501 (E_RNA) where: Base-Base interactions energy: -268.967 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.167 local terms energy: -118.360787 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -350.328588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.328588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.328588 (E_RNA) where: Base-Base interactions energy: -231.800 where: short stacking energy: -108.829 Base-Backbone interact. energy: -1.092 local terms energy: -117.436822 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -312.381246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.381246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.381246 (E_RNA) where: Base-Base interactions energy: -199.794 where: short stacking energy: -91.101 Base-Backbone interact. energy: -0.686 local terms energy: -111.901399 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -329.537903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.537903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.537903 (E_RNA) where: Base-Base interactions energy: -227.050 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.759 local terms energy: -101.729138 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -30.937 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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -299.762802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.762802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.762802 (E_RNA) where: Base-Base interactions energy: -197.940 where: short stacking energy: -93.350 Base-Backbone interact. energy: 0.151 local terms energy: -101.974310 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -259.890455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.890455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.890455 (E_RNA) where: Base-Base interactions energy: -166.198 where: short stacking energy: -85.479 Base-Backbone interact. energy: -0.201 local terms energy: -93.491625 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -305.918835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.918835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.918835 (E_RNA) where: Base-Base interactions energy: -216.016 where: short stacking energy: -93.319 Base-Backbone interact. energy: -0.367 local terms energy: -89.535827 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -18.635 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: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -123.169938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.169938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.169938 (E_RNA) where: Base-Base interactions energy: -59.401 where: short stacking energy: -59.401 Base-Backbone interact. energy: 0.142 local terms energy: -63.911474 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -6.763 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: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -122.776315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.776315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.776315 (E_RNA) where: Base-Base interactions energy: -51.151 where: short stacking energy: -45.511 Base-Backbone interact. energy: -0.375 local terms energy: -71.250354 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -121.980865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.980865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.980865 (E_RNA) where: Base-Base interactions energy: -49.760 where: short stacking energy: -38.782 Base-Backbone interact. energy: -0.227 local terms energy: -71.993359 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -1.810 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: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -391.216841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.216841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.216841 (E_RNA) where: Base-Base interactions energy: -279.346 where: short stacking energy: -113.063 Base-Backbone interact. energy: -0.763 local terms energy: -111.107352 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -13.572 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -354.049354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.049354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.049354 (E_RNA) where: Base-Base interactions energy: -238.824 where: short stacking energy: -108.193 Base-Backbone interact. energy: 0.729 local terms energy: -115.954847 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -30.934 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: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -347.676620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.676620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.676620 (E_RNA) where: Base-Base interactions energy: -225.911 where: short stacking energy: -108.194 Base-Backbone interact. energy: -0.228 local terms energy: -121.537851 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -33.086 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: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -327.387631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.387631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.387631 (E_RNA) where: Base-Base interactions energy: -214.571 where: short stacking energy: -115.070 Base-Backbone interact. energy: -0.053 local terms energy: -112.764572 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -318.087547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.087547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.087547 (E_RNA) where: Base-Base interactions energy: -225.202 where: short stacking energy: -94.166 Base-Backbone interact. energy: 0.747 local terms energy: -93.632652 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -263.985695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.985695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.985695 (E_RNA) where: Base-Base interactions energy: -158.687 where: short stacking energy: -75.191 Base-Backbone interact. energy: -0.340 local terms energy: -104.958387 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -22.748 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: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -293.777502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.777502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.777502 (E_RNA) where: Base-Base interactions energy: -194.517 where: short stacking energy: -82.044 Base-Backbone interact. energy: -0.697 local terms energy: -98.564084 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -141.667214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.667214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.667214 (E_RNA) where: Base-Base interactions energy: -51.787 where: short stacking energy: -46.624 Base-Backbone interact. energy: 1.892 local terms energy: -91.771981 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -13.818 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: 92 Temperature: 1.300000 Total energy: -140.804574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.804574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.804574 (E_RNA) where: Base-Base interactions energy: -77.695 where: short stacking energy: -33.034 Base-Backbone interact. energy: -0.487 local terms energy: -62.622839 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: 3.307 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: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -123.529380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.529380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.529380 (E_RNA) where: Base-Base interactions energy: -49.677 where: short stacking energy: -40.176 Base-Backbone interact. energy: 2.717 local terms energy: -76.568696 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -7.702 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: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -387.802488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.802488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.802488 (E_RNA) where: Base-Base interactions energy: -278.763 where: short stacking energy: -105.415 Base-Backbone interact. energy: -0.163 local terms energy: -108.876421 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -13.785 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: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -367.531384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.531384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.531384 (E_RNA) where: Base-Base interactions energy: -243.806 where: short stacking energy: -117.709 Base-Backbone interact. energy: -0.015 local terms energy: -123.709879 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -339.876105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.876105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.876105 (E_RNA) where: Base-Base interactions energy: -232.235 where: short stacking energy: -95.326 Base-Backbone interact. energy: -1.395 local terms energy: -106.246003 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -22.661 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: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -315.529896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.529896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.529896 (E_RNA) where: Base-Base interactions energy: -217.457 where: short stacking energy: -77.202 Base-Backbone interact. energy: -0.427 local terms energy: -97.645758 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -307.263662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.263662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.263662 (E_RNA) where: Base-Base interactions energy: -200.339 where: short stacking energy: -103.272 Base-Backbone interact. energy: 0.504 local terms energy: -107.428326 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -27.545 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: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -307.723743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.723743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.723743 (E_RNA) where: Base-Base interactions energy: -208.764 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.117 local terms energy: -98.842276 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -302.482043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.482043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.482043 (E_RNA) where: Base-Base interactions energy: -202.275 where: short stacking energy: -86.301 Base-Backbone interact. energy: -0.171 local terms energy: -100.035762 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -204.690951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.690951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.690951 (E_RNA) where: Base-Base interactions energy: -125.840 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.349 local terms energy: -78.502404 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -182.913134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.913134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.913134 (E_RNA) where: Base-Base interactions energy: -126.437 where: short stacking energy: -50.997 Base-Backbone interact. energy: 0.454 local terms energy: -56.930079 where: bonds (distance) C4'-P energy: -9.678 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -105.347510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.347510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.347510 (E_RNA) where: Base-Base interactions energy: -37.647 where: short stacking energy: -17.623 Base-Backbone interact. energy: -0.376 local terms energy: -67.324463 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -374.717368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.717368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.717368 (E_RNA) where: Base-Base interactions energy: -251.944 where: short stacking energy: -122.655 Base-Backbone interact. energy: -0.013 local terms energy: -122.760364 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -383.026041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.026041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.026041 (E_RNA) where: Base-Base interactions energy: -266.831 where: short stacking energy: -110.670 Base-Backbone interact. energy: -0.853 local terms energy: -115.341430 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -338.853574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.853574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.853574 (E_RNA) where: Base-Base interactions energy: -229.505 where: short stacking energy: -95.337 Base-Backbone interact. energy: 0.392 local terms energy: -109.739829 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -311.724252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.724252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.724252 (E_RNA) where: Base-Base interactions energy: -219.233 where: short stacking energy: -77.806 Base-Backbone interact. energy: -1.439 local terms energy: -91.052205 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -14.974 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -312.892986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.892986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.892986 (E_RNA) where: Base-Base interactions energy: -197.190 where: short stacking energy: -101.052 Base-Backbone interact. energy: -0.056 local terms energy: -115.647683 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -29.355 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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -313.027733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.027733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.027733 (E_RNA) where: Base-Base interactions energy: -204.360 where: short stacking energy: -93.308 Base-Backbone interact. energy: -0.863 local terms energy: -107.805086 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -299.884548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.884548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.884548 (E_RNA) where: Base-Base interactions energy: -202.655 where: short stacking energy: -88.652 Base-Backbone interact. energy: -0.325 local terms energy: -96.904261 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -15.982 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: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -218.435690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.435690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.435690 (E_RNA) where: Base-Base interactions energy: -137.215 where: short stacking energy: -52.714 Base-Backbone interact. energy: -0.438 local terms energy: -80.782884 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -6.585 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: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -213.887991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.887991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.887991 (E_RNA) where: Base-Base interactions energy: -142.933 where: short stacking energy: -72.896 Base-Backbone interact. energy: -0.939 local terms energy: -70.016066 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -10.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -109.506654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.506654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.506654 (E_RNA) where: Base-Base interactions energy: -39.990 where: short stacking energy: -28.689 Base-Backbone interact. energy: -0.322 local terms energy: -69.194572 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: 2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -369.259240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.259240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.259240 (E_RNA) where: Base-Base interactions energy: -250.215 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.052 local terms energy: -118.992724 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -353.343418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.343418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.343418 (E_RNA) where: Base-Base interactions energy: -242.882 where: short stacking energy: -109.785 Base-Backbone interact. energy: -0.694 local terms energy: -109.768131 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -377.514229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.514229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.514229 (E_RNA) where: Base-Base interactions energy: -260.800 where: short stacking energy: -103.479 Base-Backbone interact. energy: 0.082 local terms energy: -116.796654 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -307.685318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.685318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.685318 (E_RNA) where: Base-Base interactions energy: -211.394 where: short stacking energy: -78.965 Base-Backbone interact. energy: -0.004 local terms energy: -96.287511 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -324.217069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.217069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.217069 (E_RNA) where: Base-Base interactions energy: -213.243 where: short stacking energy: -122.064 Base-Backbone interact. energy: -0.053 local terms energy: -110.921475 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -308.852602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.852602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.852602 (E_RNA) where: Base-Base interactions energy: -215.643 where: short stacking energy: -93.300 Base-Backbone interact. energy: -0.819 local terms energy: -92.391125 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -268.557902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.557902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.557902 (E_RNA) where: Base-Base interactions energy: -167.746 where: short stacking energy: -71.326 Base-Backbone interact. energy: -0.738 local terms energy: -100.074138 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -17.284 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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -258.526223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.526223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.526223 (E_RNA) where: Base-Base interactions energy: -181.424 where: short stacking energy: -79.482 Base-Backbone interact. energy: 0.719 local terms energy: -77.821222 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -200.573575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.573575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.573575 (E_RNA) where: Base-Base interactions energy: -118.421 where: short stacking energy: -61.261 Base-Backbone interact. energy: -0.377 local terms energy: -81.776250 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -10.077 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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -146.772621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.772621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.772621 (E_RNA) where: Base-Base interactions energy: -73.334 where: short stacking energy: -39.495 Base-Backbone interact. energy: -0.449 local terms energy: -72.989622 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -350.616916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.616916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.616916 (E_RNA) where: Base-Base interactions energy: -242.592 where: short stacking energy: -97.690 Base-Backbone interact. energy: 0.255 local terms energy: -108.279774 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -360.078096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.078096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.078096 (E_RNA) where: Base-Base interactions energy: -243.433 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.316 local terms energy: -116.329114 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -350.976270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.976270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.976270 (E_RNA) where: Base-Base interactions energy: -240.903 where: short stacking energy: -92.140 Base-Backbone interact. energy: -0.479 local terms energy: -109.594473 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -24.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -332.209640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.209640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.209640 (E_RNA) where: Base-Base interactions energy: -224.361 where: short stacking energy: -91.645 Base-Backbone interact. energy: 0.415 local terms energy: -108.264282 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -330.387476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.387476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.387476 (E_RNA) where: Base-Base interactions energy: -215.871 where: short stacking energy: -97.275 Base-Backbone interact. energy: -0.134 local terms energy: -114.382334 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -324.106459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.106459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.106459 (E_RNA) where: Base-Base interactions energy: -217.482 where: short stacking energy: -117.071 Base-Backbone interact. energy: -0.016 local terms energy: -106.609067 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -18.138 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: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -297.504984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.504984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.504984 (E_RNA) where: Base-Base interactions energy: -200.651 where: short stacking energy: -88.111 Base-Backbone interact. energy: -0.320 local terms energy: -96.534704 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -266.587159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.587159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.587159 (E_RNA) where: Base-Base interactions energy: -161.802 where: short stacking energy: -82.355 Base-Backbone interact. energy: -0.244 local terms energy: -104.541365 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -237.909594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.909594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.909594 (E_RNA) where: Base-Base interactions energy: -158.731 where: short stacking energy: -71.078 Base-Backbone interact. energy: -0.206 local terms energy: -78.972290 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -111.057314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.057314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.057314 (E_RNA) where: Base-Base interactions energy: -40.495 where: short stacking energy: -36.508 Base-Backbone interact. energy: 0.255 local terms energy: -70.818175 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -15.818 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: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -352.659671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.659671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.659671 (E_RNA) where: Base-Base interactions energy: -242.302 where: short stacking energy: -103.071 Base-Backbone interact. energy: -1.097 local terms energy: -109.261335 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -360.307391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.307391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.307391 (E_RNA) where: Base-Base interactions energy: -250.347 where: short stacking energy: -98.715 Base-Backbone interact. energy: -0.051 local terms energy: -109.909408 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -358.400125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.400125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.400125 (E_RNA) where: Base-Base interactions energy: -242.846 where: short stacking energy: -116.065 Base-Backbone interact. energy: -0.314 local terms energy: -115.240096 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -337.346792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.346792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.346792 (E_RNA) where: Base-Base interactions energy: -227.427 where: short stacking energy: -94.496 Base-Backbone interact. energy: -1.119 local terms energy: -108.800468 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -15.167 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: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -325.581722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.581722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.581722 (E_RNA) where: Base-Base interactions energy: -221.612 where: short stacking energy: -94.097 Base-Backbone interact. energy: -0.839 local terms energy: -103.130987 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -28.351 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: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -312.153090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.153090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.153090 (E_RNA) where: Base-Base interactions energy: -196.129 where: short stacking energy: -109.448 Base-Backbone interact. energy: 0.552 local terms energy: -116.576116 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -31.690 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -292.353193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.353193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.353193 (E_RNA) where: Base-Base interactions energy: -185.549 where: short stacking energy: -85.411 Base-Backbone interact. energy: -0.522 local terms energy: -106.282255 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -270.452489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.452489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.452489 (E_RNA) where: Base-Base interactions energy: -179.344 where: short stacking energy: -81.194 Base-Backbone interact. energy: -0.965 local terms energy: -90.143100 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -18.561 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: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -225.450047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.450047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.450047 (E_RNA) where: Base-Base interactions energy: -158.088 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.010 local terms energy: -67.351800 where: bonds (distance) C4'-P energy: -7.921 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -133.221165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.221165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.221165 (E_RNA) where: Base-Base interactions energy: -79.325 where: short stacking energy: -41.927 Base-Backbone interact. energy: -0.490 local terms energy: -53.405982 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -9.515 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: 0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -378.835202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.835202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.835202 (E_RNA) where: Base-Base interactions energy: -262.895 where: short stacking energy: -100.917 Base-Backbone interact. energy: -0.183 local terms energy: -115.757758 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -351.762248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.762248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.762248 (E_RNA) where: Base-Base interactions energy: -240.803 where: short stacking energy: -100.257 Base-Backbone interact. energy: -0.078 local terms energy: -110.881210 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -349.047468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.047468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.047468 (E_RNA) where: Base-Base interactions energy: -244.491 where: short stacking energy: -116.440 Base-Backbone interact. energy: -0.228 local terms energy: -104.329124 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -327.464047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.464047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.464047 (E_RNA) where: Base-Base interactions energy: -228.531 where: short stacking energy: -96.502 Base-Backbone interact. energy: -0.185 local terms energy: -98.747319 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -324.603313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.603313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.603313 (E_RNA) where: Base-Base interactions energy: -207.202 where: short stacking energy: -108.048 Base-Backbone interact. energy: -0.057 local terms energy: -117.344954 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -34.351 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: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -316.918403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.918403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.918403 (E_RNA) where: Base-Base interactions energy: -208.513 where: short stacking energy: -97.382 Base-Backbone interact. energy: 0.238 local terms energy: -108.643075 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -16.760 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: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -281.524764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.524764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.524764 (E_RNA) where: Base-Base interactions energy: -182.112 where: short stacking energy: -78.412 Base-Backbone interact. energy: -1.787 local terms energy: -97.626324 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -250.660457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.660457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.660457 (E_RNA) where: Base-Base interactions energy: -161.235 where: short stacking energy: -84.974 Base-Backbone interact. energy: -0.607 local terms energy: -88.818333 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -21.065 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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -244.353040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.353040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.353040 (E_RNA) where: Base-Base interactions energy: -156.903 where: short stacking energy: -65.512 Base-Backbone interact. energy: -0.097 local terms energy: -87.353652 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -13.197 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: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -120.285176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.285176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.285176 (E_RNA) where: Base-Base interactions energy: -43.739 where: short stacking energy: -42.937 Base-Backbone interact. energy: -1.570 local terms energy: -74.976437 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -377.289283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.289283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.289283 (E_RNA) where: Base-Base interactions energy: -268.188 where: short stacking energy: -106.900 Base-Backbone interact. energy: -0.337 local terms energy: -108.764415 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -29.073 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: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -351.596251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.596251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.596251 (E_RNA) where: Base-Base interactions energy: -238.886 where: short stacking energy: -108.553 Base-Backbone interact. energy: 0.187 local terms energy: -112.897498 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -30.137 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -344.951172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.951172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.951172 (E_RNA) where: Base-Base interactions energy: -236.441 where: short stacking energy: -111.817 Base-Backbone interact. energy: -0.145 local terms energy: -108.365901 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -303.883640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.883640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.883640 (E_RNA) where: Base-Base interactions energy: -189.380 where: short stacking energy: -97.389 Base-Backbone interact. energy: -1.207 local terms energy: -113.296658 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -315.796613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.796613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.796613 (E_RNA) where: Base-Base interactions energy: -211.779 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.050 local terms energy: -103.967041 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -299.327673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.327673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.327673 (E_RNA) where: Base-Base interactions energy: -214.050 where: short stacking energy: -85.733 Base-Backbone interact. energy: 0.791 local terms energy: -86.068593 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -271.374094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.374094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.374094 (E_RNA) where: Base-Base interactions energy: -180.159 where: short stacking energy: -74.375 Base-Backbone interact. energy: 0.381 local terms energy: -91.595885 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -262.853384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.853384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.853384 (E_RNA) where: Base-Base interactions energy: -169.187 where: short stacking energy: -76.917 Base-Backbone interact. energy: -0.531 local terms energy: -93.135243 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -15.018 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: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -241.407147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.407147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.407147 (E_RNA) where: Base-Base interactions energy: -151.031 where: short stacking energy: -69.381 Base-Backbone interact. energy: -0.270 local terms energy: -90.106208 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -17.798 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: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -110.514561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.514561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.514561 (E_RNA) where: Base-Base interactions energy: -51.211 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.287 local terms energy: -59.017251 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -377.933056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.933056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.933056 (E_RNA) where: Base-Base interactions energy: -271.812 where: short stacking energy: -113.113 Base-Backbone interact. energy: 0.715 local terms energy: -106.836148 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -13.396 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -349.281371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.281371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.281371 (E_RNA) where: Base-Base interactions energy: -238.161 where: short stacking energy: -106.398 Base-Backbone interact. energy: -0.226 local terms energy: -110.894420 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -304.498164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.498164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.498164 (E_RNA) where: Base-Base interactions energy: -191.530 where: short stacking energy: -85.930 Base-Backbone interact. energy: -0.284 local terms energy: -112.684481 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -345.406999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.406999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.406999 (E_RNA) where: Base-Base interactions energy: -234.257 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.019 local terms energy: -111.131139 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -303.667819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.667819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.667819 (E_RNA) where: Base-Base interactions energy: -211.549 where: short stacking energy: -79.396 Base-Backbone interact. energy: 0.855 local terms energy: -92.974164 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -20.500 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -316.386792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.386792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.386792 (E_RNA) where: Base-Base interactions energy: -213.348 where: short stacking energy: -89.148 Base-Backbone interact. energy: 0.341 local terms energy: -103.379329 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -311.039973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.039973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.039973 (E_RNA) where: Base-Base interactions energy: -211.772 where: short stacking energy: -85.795 Base-Backbone interact. energy: -0.514 local terms energy: -98.754160 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -254.913895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.913895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.913895 (E_RNA) where: Base-Base interactions energy: -157.455 where: short stacking energy: -71.066 Base-Backbone interact. energy: 0.708 local terms energy: -98.167349 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -244.982971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.982971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.982971 (E_RNA) where: Base-Base interactions energy: -154.666 where: short stacking energy: -75.070 Base-Backbone interact. energy: -0.251 local terms energy: -90.066133 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -127.962671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.962671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.962671 (E_RNA) where: Base-Base interactions energy: -55.966 where: short stacking energy: -22.918 Base-Backbone interact. energy: 0.561 local terms energy: -72.557381 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -2.469 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: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -375.599864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.599864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.599864 (E_RNA) where: Base-Base interactions energy: -257.742 where: short stacking energy: -101.725 Base-Backbone interact. energy: -0.143 local terms energy: -117.714640 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -337.483867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.483867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.483867 (E_RNA) where: Base-Base interactions energy: -222.263 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.874 local terms energy: -114.346771 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -322.831864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.831864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.831864 (E_RNA) where: Base-Base interactions energy: -214.236 where: short stacking energy: -93.129 Base-Backbone interact. energy: -0.430 local terms energy: -108.166136 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -322.834249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.834249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.834249 (E_RNA) where: Base-Base interactions energy: -212.374 where: short stacking energy: -81.270 Base-Backbone interact. energy: -2.569 local terms energy: -107.891817 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -21.317 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -319.454817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.454817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.454817 (E_RNA) where: Base-Base interactions energy: -209.881 where: short stacking energy: -93.398 Base-Backbone interact. energy: -0.266 local terms energy: -109.307625 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -317.479208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.479208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.479208 (E_RNA) where: Base-Base interactions energy: -220.735 where: short stacking energy: -101.301 Base-Backbone interact. energy: -0.068 local terms energy: -96.676017 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -27.728 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: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -286.347061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.347061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.347061 (E_RNA) where: Base-Base interactions energy: -200.851 where: short stacking energy: -79.888 Base-Backbone interact. energy: 1.576 local terms energy: -87.072061 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -12.150 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: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -255.866349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.866349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.866349 (E_RNA) where: Base-Base interactions energy: -158.645 where: short stacking energy: -81.993 Base-Backbone interact. energy: -1.046 local terms energy: -96.175612 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -203.888259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.888259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.888259 (E_RNA) where: Base-Base interactions energy: -121.530 where: short stacking energy: -59.322 Base-Backbone interact. energy: -0.437 local terms energy: -81.921135 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -136.473390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.473390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.473390 (E_RNA) where: Base-Base interactions energy: -64.768 where: short stacking energy: -44.533 Base-Backbone interact. energy: 0.419 local terms energy: -72.124601 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -5.508 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: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -379.294679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.294679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.294679 (E_RNA) where: Base-Base interactions energy: -267.688 where: short stacking energy: -102.631 Base-Backbone interact. energy: -0.442 local terms energy: -111.164712 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -345.514533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.514533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.514533 (E_RNA) where: Base-Base interactions energy: -234.089 where: short stacking energy: -98.409 Base-Backbone interact. energy: -1.244 local terms energy: -110.181886 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -317.323048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.323048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.323048 (E_RNA) where: Base-Base interactions energy: -205.798 where: short stacking energy: -111.287 Base-Backbone interact. energy: -0.021 local terms energy: -111.504033 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -309.039743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.039743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.039743 (E_RNA) where: Base-Base interactions energy: -205.617 where: short stacking energy: -100.070 Base-Backbone interact. energy: 0.136 local terms energy: -103.558208 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -336.783961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.783961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.783961 (E_RNA) where: Base-Base interactions energy: -217.211 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.399 local terms energy: -119.174071 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -282.917237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.917237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.917237 (E_RNA) where: Base-Base interactions energy: -180.518 where: short stacking energy: -85.537 Base-Backbone interact. energy: -0.274 local terms energy: -102.124936 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -259.410703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.410703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.410703 (E_RNA) where: Base-Base interactions energy: -160.334 where: short stacking energy: -77.120 Base-Backbone interact. energy: -1.604 local terms energy: -97.471913 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -294.845907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.845907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.845907 (E_RNA) where: Base-Base interactions energy: -201.998 where: short stacking energy: -72.206 Base-Backbone interact. energy: -0.922 local terms energy: -91.925648 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -192.062549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.062549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.062549 (E_RNA) where: Base-Base interactions energy: -110.586 where: short stacking energy: -59.303 Base-Backbone interact. energy: 0.371 local terms energy: -81.847027 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -4.616 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -169.857258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.857258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.857258 (E_RNA) where: Base-Base interactions energy: -97.939 where: short stacking energy: -46.953 Base-Backbone interact. energy: -0.631 local terms energy: -71.287038 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -382.298598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.298598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.298598 (E_RNA) where: Base-Base interactions energy: -264.334 where: short stacking energy: -107.067 Base-Backbone interact. energy: -0.795 local terms energy: -117.169760 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -322.551613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.551613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.551613 (E_RNA) where: Base-Base interactions energy: -208.868 where: short stacking energy: -107.164 Base-Backbone interact. energy: -0.247 local terms energy: -113.436146 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -353.458832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.458832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.458832 (E_RNA) where: Base-Base interactions energy: -246.114 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.371 local terms energy: -106.974423 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -329.389841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.389841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.389841 (E_RNA) where: Base-Base interactions energy: -225.720 where: short stacking energy: -98.124 Base-Backbone interact. energy: -0.305 local terms energy: -103.365260 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -295.399003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.399003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.399003 (E_RNA) where: Base-Base interactions energy: -212.470 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.888 local terms energy: -82.040647 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -267.905263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.905263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.905263 (E_RNA) where: Base-Base interactions energy: -166.017 where: short stacking energy: -80.206 Base-Backbone interact. energy: -0.157 local terms energy: -101.731129 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -253.542732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.542732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.542732 (E_RNA) where: Base-Base interactions energy: -161.496 where: short stacking energy: -77.002 Base-Backbone interact. energy: -0.059 local terms energy: -91.987620 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -295.982632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.982632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.982632 (E_RNA) where: Base-Base interactions energy: -215.403 where: short stacking energy: -79.165 Base-Backbone interact. energy: 2.148 local terms energy: -82.727870 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -16.377 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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -202.038448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.038448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.038448 (E_RNA) where: Base-Base interactions energy: -126.365 where: short stacking energy: -50.017 Base-Backbone interact. energy: -1.043 local terms energy: -74.629604 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -186.402447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.402447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.402447 (E_RNA) where: Base-Base interactions energy: -99.702 where: short stacking energy: -48.338 Base-Backbone interact. energy: 0.184 local terms energy: -86.884083 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -14.484 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: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -379.608016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.608016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.608016 (E_RNA) where: Base-Base interactions energy: -271.696 where: short stacking energy: -103.479 Base-Backbone interact. energy: -0.065 local terms energy: -107.846683 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -27.515 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: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -334.454463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.454463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.454463 (E_RNA) where: Base-Base interactions energy: -214.282 where: short stacking energy: -102.716 Base-Backbone interact. energy: -0.318 local terms energy: -119.854079 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.539 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -347.142869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.142869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.142869 (E_RNA) where: Base-Base interactions energy: -228.690 where: short stacking energy: -104.349 Base-Backbone interact. energy: -0.241 local terms energy: -118.212138 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -14.868 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: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -339.995457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.995457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.995457 (E_RNA) where: Base-Base interactions energy: -226.327 where: short stacking energy: -103.644 Base-Backbone interact. energy: -0.310 local terms energy: -113.357817 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -300.377590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.377590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.377590 (E_RNA) where: Base-Base interactions energy: -199.879 where: short stacking energy: -74.905 Base-Backbone interact. energy: -0.296 local terms energy: -100.202256 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -20.228 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: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -274.021747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.021747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.021747 (E_RNA) where: Base-Base interactions energy: -176.858 where: short stacking energy: -94.814 Base-Backbone interact. energy: -0.067 local terms energy: -97.097087 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -10.644 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: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -286.014766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.014766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.014766 (E_RNA) where: Base-Base interactions energy: -206.463 where: short stacking energy: -84.416 Base-Backbone interact. energy: -0.643 local terms energy: -78.908472 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -16.215 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -225.009923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.009923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.009923 (E_RNA) where: Base-Base interactions energy: -137.529 where: short stacking energy: -72.443 Base-Backbone interact. energy: -0.172 local terms energy: -87.308975 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -199.257105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.257105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.257105 (E_RNA) where: Base-Base interactions energy: -123.233 where: short stacking energy: -52.554 Base-Backbone interact. energy: 0.102 local terms energy: -76.125468 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -190.922496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.922496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.922496 (E_RNA) where: Base-Base interactions energy: -112.937 where: short stacking energy: -40.037 Base-Backbone interact. energy: 2.093 local terms energy: -80.078380 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -7.150 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: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -389.149082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.149082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.149082 (E_RNA) where: Base-Base interactions energy: -266.875 where: short stacking energy: -111.781 Base-Backbone interact. energy: -0.450 local terms energy: -121.824014 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -351.257297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.257297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.257297 (E_RNA) where: Base-Base interactions energy: -234.148 where: short stacking energy: -106.814 Base-Backbone interact. energy: -0.409 local terms energy: -116.700421 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -346.704226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.704226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.704226 (E_RNA) where: Base-Base interactions energy: -223.786 where: short stacking energy: -116.834 Base-Backbone interact. energy: -0.410 local terms energy: -122.508912 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -32.181 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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -298.697383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.697383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.697383 (E_RNA) where: Base-Base interactions energy: -201.195 where: short stacking energy: -93.207 Base-Backbone interact. energy: -0.508 local terms energy: -96.994811 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -23.038 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: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -338.087080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.087080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.087080 (E_RNA) where: Base-Base interactions energy: -229.495 where: short stacking energy: -93.587 Base-Backbone interact. energy: 0.389 local terms energy: -108.981089 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -319.416188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.416188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.416188 (E_RNA) where: Base-Base interactions energy: -220.994 where: short stacking energy: -86.539 Base-Backbone interact. energy: 1.572 local terms energy: -99.993218 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -260.281718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.281718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.281718 (E_RNA) where: Base-Base interactions energy: -161.581 where: short stacking energy: -79.975 Base-Backbone interact. energy: -0.209 local terms energy: -98.491347 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -16.887 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: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -202.381698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.381698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.381698 (E_RNA) where: Base-Base interactions energy: -117.854 where: short stacking energy: -55.599 Base-Backbone interact. energy: -0.952 local terms energy: -83.576013 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -233.821123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.821123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.821123 (E_RNA) where: Base-Base interactions energy: -154.934 where: short stacking energy: -76.157 Base-Backbone interact. energy: -0.249 local terms energy: -78.638125 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -164.962449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.962449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.962449 (E_RNA) where: Base-Base interactions energy: -82.982 where: short stacking energy: -51.392 Base-Backbone interact. energy: -1.508 local terms energy: -80.471757 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -7.388 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: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -387.535207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.535207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.535207 (E_RNA) where: Base-Base interactions energy: -263.206 where: short stacking energy: -107.465 Base-Backbone interact. energy: -0.816 local terms energy: -123.512674 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -347.789679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.789679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.789679 (E_RNA) where: Base-Base interactions energy: -235.145 where: short stacking energy: -105.471 Base-Backbone interact. energy: -0.917 local terms energy: -111.728505 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -336.988263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.988263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.988263 (E_RNA) where: Base-Base interactions energy: -225.195 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.030 local terms energy: -111.763108 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -16.478 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -304.996221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.996221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.996221 (E_RNA) where: Base-Base interactions energy: -199.550 where: short stacking energy: -82.702 Base-Backbone interact. energy: -0.083 local terms energy: -105.363881 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -18.414 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: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -329.706321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.706321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.706321 (E_RNA) where: Base-Base interactions energy: -218.371 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.136 local terms energy: -111.199712 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -15.778 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: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -315.199041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.199041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.199041 (E_RNA) where: Base-Base interactions energy: -216.811 where: short stacking energy: -85.078 Base-Backbone interact. energy: -0.096 local terms energy: -98.292193 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -25.303 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: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -251.865738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.865738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.865738 (E_RNA) where: Base-Base interactions energy: -163.595 where: short stacking energy: -74.619 Base-Backbone interact. energy: 0.317 local terms energy: -88.587910 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -14.056 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: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -190.863454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.863454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.863454 (E_RNA) where: Base-Base interactions energy: -101.790 where: short stacking energy: -56.109 Base-Backbone interact. energy: -0.872 local terms energy: -88.201550 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -201.207407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.207407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.207407 (E_RNA) where: Base-Base interactions energy: -118.464 where: short stacking energy: -64.022 Base-Backbone interact. energy: 0.399 local terms energy: -83.143064 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -16.252 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: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -169.045216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.045216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.045216 (E_RNA) where: Base-Base interactions energy: -91.811 where: short stacking energy: -35.610 Base-Backbone interact. energy: -0.840 local terms energy: -76.394213 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -377.898619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.898619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.898619 (E_RNA) where: Base-Base interactions energy: -262.601 where: short stacking energy: -100.933 Base-Backbone interact. energy: -0.165 local terms energy: -115.132807 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -340.961123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.961123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.961123 (E_RNA) where: Base-Base interactions energy: -232.195 where: short stacking energy: -97.627 Base-Backbone interact. energy: 0.124 local terms energy: -108.890294 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -13.916 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: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -331.587078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.587078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.587078 (E_RNA) where: Base-Base interactions energy: -221.976 where: short stacking energy: -94.783 Base-Backbone interact. energy: 0.013 local terms energy: -109.624712 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -327.898586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.898586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.898586 (E_RNA) where: Base-Base interactions energy: -222.332 where: short stacking energy: -101.662 Base-Backbone interact. energy: -0.224 local terms energy: -105.342614 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -300.455865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.455865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.455865 (E_RNA) where: Base-Base interactions energy: -202.600 where: short stacking energy: -98.891 Base-Backbone interact. energy: -0.440 local terms energy: -97.416555 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -306.091625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.091625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.091625 (E_RNA) where: Base-Base interactions energy: -203.119 where: short stacking energy: -79.842 Base-Backbone interact. energy: -0.169 local terms energy: -102.803343 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -312.703441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.703441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.703441 (E_RNA) where: Base-Base interactions energy: -206.167 where: short stacking energy: -86.781 Base-Backbone interact. energy: -0.125 local terms energy: -106.410911 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -14.018 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: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -183.240775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.240775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.240775 (E_RNA) where: Base-Base interactions energy: -112.376 where: short stacking energy: -44.509 Base-Backbone interact. energy: -0.565 local terms energy: -70.299293 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: 7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -157.504538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.504538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.504538 (E_RNA) where: Base-Base interactions energy: -82.950 where: short stacking energy: -40.409 Base-Backbone interact. energy: -0.751 local terms energy: -73.802938 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -176.490091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.490091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.490091 (E_RNA) where: Base-Base interactions energy: -106.030 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.567 local terms energy: -69.893030 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -397.472982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.472982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.472982 (E_RNA) where: Base-Base interactions energy: -276.408 where: short stacking energy: -110.328 Base-Backbone interact. energy: -0.251 local terms energy: -120.813809 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.562 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: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -327.673568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.673568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.673568 (E_RNA) where: Base-Base interactions energy: -209.932 where: short stacking energy: -105.017 Base-Backbone interact. energy: -0.441 local terms energy: -117.301541 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -18.873 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: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -342.868087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.868087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.868087 (E_RNA) where: Base-Base interactions energy: -236.342 where: short stacking energy: -96.010 Base-Backbone interact. energy: -0.155 local terms energy: -106.371556 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -316.211699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.211699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.211699 (E_RNA) where: Base-Base interactions energy: -214.065 where: short stacking energy: -93.956 Base-Backbone interact. energy: -0.101 local terms energy: -102.046341 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -10.731 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: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -309.909433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.909433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.909433 (E_RNA) where: Base-Base interactions energy: -197.810 where: short stacking energy: -82.823 Base-Backbone interact. energy: -0.187 local terms energy: -111.912251 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -22.643 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: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -294.174502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.174502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.174502 (E_RNA) where: Base-Base interactions energy: -199.022 where: short stacking energy: -68.774 Base-Backbone interact. energy: -0.751 local terms energy: -94.401236 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -13.449 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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -308.172336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.172336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.172336 (E_RNA) where: Base-Base interactions energy: -217.412 where: short stacking energy: -78.707 Base-Backbone interact. energy: -0.838 local terms energy: -89.922179 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -15.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -186.227975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.227975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.227975 (E_RNA) where: Base-Base interactions energy: -119.743 where: short stacking energy: -51.819 Base-Backbone interact. energy: -1.250 local terms energy: -65.235374 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -5.094 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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -197.553898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.553898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.553898 (E_RNA) where: Base-Base interactions energy: -111.593 where: short stacking energy: -47.707 Base-Backbone interact. energy: -0.214 local terms energy: -85.746774 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -160.633537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.633537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.633537 (E_RNA) where: Base-Base interactions energy: -92.744 where: short stacking energy: -52.656 Base-Backbone interact. energy: -0.669 local terms energy: -67.220908 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -379.084169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.084169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.084169 (E_RNA) where: Base-Base interactions energy: -267.396 where: short stacking energy: -105.041 Base-Backbone interact. energy: -0.377 local terms energy: -111.310961 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -345.153669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.153669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.153669 (E_RNA) where: Base-Base interactions energy: -233.429 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.418 local terms energy: -111.307239 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -323.411598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.411598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.411598 (E_RNA) where: Base-Base interactions energy: -206.921 where: short stacking energy: -95.725 Base-Backbone interact. energy: -0.058 local terms energy: -116.432449 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -328.529311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.529311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.529311 (E_RNA) where: Base-Base interactions energy: -227.509 where: short stacking energy: -98.599 Base-Backbone interact. energy: -0.138 local terms energy: -100.882336 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -322.943544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.943544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.943544 (E_RNA) where: Base-Base interactions energy: -216.800 where: short stacking energy: -95.322 Base-Backbone interact. energy: -0.222 local terms energy: -105.920934 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -290.441369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.441369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.441369 (E_RNA) where: Base-Base interactions energy: -191.631 where: short stacking energy: -82.732 Base-Backbone interact. energy: -1.201 local terms energy: -97.609202 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -317.846403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.846403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.846403 (E_RNA) where: Base-Base interactions energy: -208.578 where: short stacking energy: -90.110 Base-Backbone interact. energy: 0.510 local terms energy: -109.778457 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -196.702707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.702707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.702707 (E_RNA) where: Base-Base interactions energy: -102.607 where: short stacking energy: -39.857 Base-Backbone interact. energy: -0.634 local terms energy: -93.461447 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -153.484453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.484453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.484453 (E_RNA) where: Base-Base interactions energy: -80.643 where: short stacking energy: -44.094 Base-Backbone interact. energy: -0.100 local terms energy: -72.741205 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -10.860 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: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -118.112142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.112142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.112142 (E_RNA) where: Base-Base interactions energy: -50.884 where: short stacking energy: -40.664 Base-Backbone interact. energy: 0.299 local terms energy: -67.527206 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -8.744 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: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -386.600073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.600073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.600073 (E_RNA) where: Base-Base interactions energy: -272.431 where: short stacking energy: -109.048 Base-Backbone interact. energy: -0.378 local terms energy: -113.791017 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -356.133100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.133100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.133100 (E_RNA) where: Base-Base interactions energy: -231.620 where: short stacking energy: -103.196 Base-Backbone interact. energy: -0.311 local terms energy: -124.202368 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -27.979 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -344.416283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.416283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.416283 (E_RNA) where: Base-Base interactions energy: -242.859 where: short stacking energy: -86.644 Base-Backbone interact. energy: 0.136 local terms energy: -101.694089 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -16.465 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: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -323.637269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.637269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.637269 (E_RNA) where: Base-Base interactions energy: -213.994 where: short stacking energy: -99.609 Base-Backbone interact. energy: -2.258 local terms energy: -107.385148 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -27.276 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: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -324.894111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.894111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.894111 (E_RNA) where: Base-Base interactions energy: -222.476 where: short stacking energy: -99.950 Base-Backbone interact. energy: -0.498 local terms energy: -101.920545 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -277.866409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.866409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.866409 (E_RNA) where: Base-Base interactions energy: -178.499 where: short stacking energy: -73.805 Base-Backbone interact. energy: -0.475 local terms energy: -98.893113 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -302.040622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.040622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.040622 (E_RNA) where: Base-Base interactions energy: -211.237 where: short stacking energy: -80.448 Base-Backbone interact. energy: -0.105 local terms energy: -90.698721 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -251.571918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.571918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.571918 (E_RNA) where: Base-Base interactions energy: -161.007 where: short stacking energy: -75.556 Base-Backbone interact. energy: -0.278 local terms energy: -90.287145 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -118.140449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.140449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.140449 (E_RNA) where: Base-Base interactions energy: -44.167 where: short stacking energy: -41.726 Base-Backbone interact. energy: -0.137 local terms energy: -73.836391 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -2.883 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: 110 Temperature: 1.350000 Total energy: -122.438628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.438628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.438628 (E_RNA) where: Base-Base interactions energy: -55.379 where: short stacking energy: -36.765 Base-Backbone interact. energy: -0.150 local terms energy: -66.909614 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -0.789 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: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -384.306045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.306045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.306045 (E_RNA) where: Base-Base interactions energy: -270.560 where: short stacking energy: -108.209 Base-Backbone interact. energy: -0.570 local terms energy: -113.176382 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -28.678 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: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -352.782150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.782150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.782150 (E_RNA) where: Base-Base interactions energy: -237.943 where: short stacking energy: -90.188 Base-Backbone interact. energy: -1.173 local terms energy: -113.665422 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -16.496 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -353.105693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.105693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.105693 (E_RNA) where: Base-Base interactions energy: -238.086 where: short stacking energy: -105.505 Base-Backbone interact. energy: -1.538 local terms energy: -113.481687 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -323.538587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.538587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.538587 (E_RNA) where: Base-Base interactions energy: -219.554 where: short stacking energy: -104.264 Base-Backbone interact. energy: -0.925 local terms energy: -103.059706 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -328.638375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.638375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.638375 (E_RNA) where: Base-Base interactions energy: -225.188 where: short stacking energy: -105.434 Base-Backbone interact. energy: -0.294 local terms energy: -103.156681 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -333.237860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.237860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.237860 (E_RNA) where: Base-Base interactions energy: -238.944 where: short stacking energy: -86.028 Base-Backbone interact. energy: -0.489 local terms energy: -93.805135 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -305.815748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.815748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.815748 (E_RNA) where: Base-Base interactions energy: -218.128 where: short stacking energy: -87.279 Base-Backbone interact. energy: -0.404 local terms energy: -87.283783 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -258.088621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.088621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.088621 (E_RNA) where: Base-Base interactions energy: -160.636 where: short stacking energy: -77.220 Base-Backbone interact. energy: -0.063 local terms energy: -97.389120 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -117.964683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.964683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.964683 (E_RNA) where: Base-Base interactions energy: -52.056 where: short stacking energy: -49.632 Base-Backbone interact. energy: -0.173 local terms energy: -65.736112 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -3.941 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: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -113.349870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.349870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.349870 (E_RNA) where: Base-Base interactions energy: -44.420 where: short stacking energy: -38.896 Base-Backbone interact. energy: 0.594 local terms energy: -69.524303 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -356.773129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.773129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.773129 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -100.885 Base-Backbone interact. energy: -0.623 local terms energy: -114.914610 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -18.687 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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -381.117978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.117978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.117978 (E_RNA) where: Base-Base interactions energy: -270.289 where: short stacking energy: -105.177 Base-Backbone interact. energy: -0.274 local terms energy: -110.554370 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -7.360 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -324.334388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.334388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.334388 (E_RNA) where: Base-Base interactions energy: -213.902 where: short stacking energy: -96.653 Base-Backbone interact. energy: -0.950 local terms energy: -109.481981 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -331.240561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.240561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.240561 (E_RNA) where: Base-Base interactions energy: -219.698 where: short stacking energy: -94.504 Base-Backbone interact. energy: -0.133 local terms energy: -111.409626 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -335.544330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.544330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.544330 (E_RNA) where: Base-Base interactions energy: -222.438 where: short stacking energy: -91.014 Base-Backbone interact. energy: -0.390 local terms energy: -112.716285 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -313.181202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.181202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.181202 (E_RNA) where: Base-Base interactions energy: -209.324 where: short stacking energy: -93.667 Base-Backbone interact. energy: -0.332 local terms energy: -103.526165 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -299.232194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.232194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.232194 (E_RNA) where: Base-Base interactions energy: -211.800 where: short stacking energy: -80.569 Base-Backbone interact. energy: -0.427 local terms energy: -87.005298 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -251.011082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.011082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.011082 (E_RNA) where: Base-Base interactions energy: -163.853 where: short stacking energy: -77.422 Base-Backbone interact. energy: 0.667 local terms energy: -87.824763 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -15.050 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: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -145.047151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.047151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.047151 (E_RNA) where: Base-Base interactions energy: -70.702 where: short stacking energy: -40.019 Base-Backbone interact. energy: -0.328 local terms energy: -74.017037 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -109.077160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.077160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.077160 (E_RNA) where: Base-Base interactions energy: -43.210 where: short stacking energy: -41.666 Base-Backbone interact. energy: -0.157 local terms energy: -65.710209 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: 1.322 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -359.073642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.073642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.073642 (E_RNA) where: Base-Base interactions energy: -239.281 where: short stacking energy: -98.033 Base-Backbone interact. energy: -0.712 local terms energy: -119.080136 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -373.352199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.352199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.352199 (E_RNA) where: Base-Base interactions energy: -261.705 where: short stacking energy: -105.271 Base-Backbone interact. energy: -0.109 local terms energy: -111.538381 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -323.793241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.793241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.793241 (E_RNA) where: Base-Base interactions energy: -219.838 where: short stacking energy: -101.805 Base-Backbone interact. energy: -0.168 local terms energy: -103.786718 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -339.626628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.626628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.626628 (E_RNA) where: Base-Base interactions energy: -233.087 where: short stacking energy: -95.458 Base-Backbone interact. energy: -0.509 local terms energy: -106.030834 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -23.282 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: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -314.776553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.776553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.776553 (E_RNA) where: Base-Base interactions energy: -220.009 where: short stacking energy: -89.756 Base-Backbone interact. energy: -0.921 local terms energy: -93.847017 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -25.711 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: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -302.072014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.072014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.072014 (E_RNA) where: Base-Base interactions energy: -207.375 where: short stacking energy: -82.305 Base-Backbone interact. energy: -0.425 local terms energy: -94.271909 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -309.317742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.317742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.317742 (E_RNA) where: Base-Base interactions energy: -217.898 where: short stacking energy: -94.198 Base-Backbone interact. energy: -0.613 local terms energy: -90.807180 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -22.486 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: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -191.226665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.226665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.226665 (E_RNA) where: Base-Base interactions energy: -108.376 where: short stacking energy: -66.993 Base-Backbone interact. energy: -0.004 local terms energy: -82.847079 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -11.335 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: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -254.667743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.667743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.667743 (E_RNA) where: Base-Base interactions energy: -171.516 where: short stacking energy: -75.252 Base-Backbone interact. energy: -0.333 local terms energy: -82.818956 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -102.562076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.562076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.562076 (E_RNA) where: Base-Base interactions energy: -43.449 where: short stacking energy: -38.594 Base-Backbone interact. energy: -0.086 local terms energy: -59.027055 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: 0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -392.278496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.278496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.278496 (E_RNA) where: Base-Base interactions energy: -274.600 where: short stacking energy: -103.531 Base-Backbone interact. energy: -0.409 local terms energy: -117.269578 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -13.183 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: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -356.395341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.395341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.395341 (E_RNA) where: Base-Base interactions energy: -246.557 where: short stacking energy: -91.944 Base-Backbone interact. energy: -0.668 local terms energy: -109.170093 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -361.739581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.739581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.739581 (E_RNA) where: Base-Base interactions energy: -252.310 where: short stacking energy: -104.195 Base-Backbone interact. energy: -0.279 local terms energy: -109.150676 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -316.744036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.744036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.744036 (E_RNA) where: Base-Base interactions energy: -211.512 where: short stacking energy: -94.902 Base-Backbone interact. energy: -0.299 local terms energy: -104.932358 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -312.783178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.783178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.783178 (E_RNA) where: Base-Base interactions energy: -211.239 where: short stacking energy: -87.885 Base-Backbone interact. energy: -1.395 local terms energy: -100.148726 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -295.525120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.525120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.525120 (E_RNA) where: Base-Base interactions energy: -203.063 where: short stacking energy: -78.977 Base-Backbone interact. energy: -0.569 local terms energy: -91.892460 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -17.706 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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -307.008025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.008025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.008025 (E_RNA) where: Base-Base interactions energy: -219.263 where: short stacking energy: -100.577 Base-Backbone interact. energy: -0.129 local terms energy: -87.616807 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -199.890395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.890395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.890395 (E_RNA) where: Base-Base interactions energy: -108.943 where: short stacking energy: -67.828 Base-Backbone interact. energy: 1.097 local terms energy: -92.044052 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -265.841543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.841543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.841543 (E_RNA) where: Base-Base interactions energy: -170.740 where: short stacking energy: -81.587 Base-Backbone interact. energy: -0.325 local terms energy: -94.776180 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -16.522 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: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -104.825888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.825888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.825888 (E_RNA) where: Base-Base interactions energy: -36.677 where: short stacking energy: -36.677 Base-Backbone interact. energy: -0.086 local terms energy: -68.063297 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -11.397 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -388.462899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.462899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.462899 (E_RNA) where: Base-Base interactions energy: -273.089 where: short stacking energy: -114.630 Base-Backbone interact. energy: -0.167 local terms energy: -115.207101 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -29.078 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: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -362.193697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.193697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.193697 (E_RNA) where: Base-Base interactions energy: -250.801 where: short stacking energy: -98.978 Base-Backbone interact. energy: -0.800 local terms energy: -110.592829 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -14.663 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: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -345.497462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.497462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.497462 (E_RNA) where: Base-Base interactions energy: -236.656 where: short stacking energy: -84.606 Base-Backbone interact. energy: -0.781 local terms energy: -108.061180 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -22.778 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: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -346.540398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.540398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.540398 (E_RNA) where: Base-Base interactions energy: -234.497 where: short stacking energy: -103.634 Base-Backbone interact. energy: -0.996 local terms energy: -111.046995 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -29.282 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -309.069630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.069630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.069630 (E_RNA) where: Base-Base interactions energy: -206.860 where: short stacking energy: -102.215 Base-Backbone interact. energy: -0.062 local terms energy: -102.146885 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -314.246565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.246565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.246565 (E_RNA) where: Base-Base interactions energy: -221.775 where: short stacking energy: -92.282 Base-Backbone interact. energy: -0.071 local terms energy: -92.400352 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -16.953 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: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -305.950896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.950896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.950896 (E_RNA) where: Base-Base interactions energy: -201.110 where: short stacking energy: -81.750 Base-Backbone interact. energy: -0.698 local terms energy: -104.142995 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -18.851 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: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -243.426558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.426558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.426558 (E_RNA) where: Base-Base interactions energy: -159.332 where: short stacking energy: -72.819 Base-Backbone interact. energy: -0.240 local terms energy: -83.853963 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -196.558342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.558342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.558342 (E_RNA) where: Base-Base interactions energy: -112.376 where: short stacking energy: -65.737 Base-Backbone interact. energy: 0.091 local terms energy: -84.273947 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -105.436984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.436984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.436984 (E_RNA) where: Base-Base interactions energy: -34.548 where: short stacking energy: -30.638 Base-Backbone interact. energy: -0.409 local terms energy: -70.479566 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: 4.430 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: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -363.837093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.837093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.837093 (E_RNA) where: Base-Base interactions energy: -254.041 where: short stacking energy: -105.179 Base-Backbone interact. energy: -0.802 local terms energy: -108.993841 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -379.347185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.347185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.347185 (E_RNA) where: Base-Base interactions energy: -264.695 where: short stacking energy: -107.888 Base-Backbone interact. energy: -0.941 local terms energy: -113.711117 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -29.620 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -352.139712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.139712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.139712 (E_RNA) where: Base-Base interactions energy: -234.242 where: short stacking energy: -101.969 Base-Backbone interact. energy: -0.468 local terms energy: -117.429791 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -341.289970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.289970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.289970 (E_RNA) where: Base-Base interactions energy: -235.378 where: short stacking energy: -90.505 Base-Backbone interact. energy: -0.596 local terms energy: -105.316094 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -319.923654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.923654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.923654 (E_RNA) where: Base-Base interactions energy: -219.351 where: short stacking energy: -102.849 Base-Backbone interact. energy: -0.093 local terms energy: -100.479956 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -312.962569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.962569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.962569 (E_RNA) where: Base-Base interactions energy: -205.957 where: short stacking energy: -97.564 Base-Backbone interact. energy: -0.517 local terms energy: -106.487996 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -288.063456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.063456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.063456 (E_RNA) where: Base-Base interactions energy: -203.416 where: short stacking energy: -73.195 Base-Backbone interact. energy: -0.597 local terms energy: -84.050036 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -252.880585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.880585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.880585 (E_RNA) where: Base-Base interactions energy: -160.057 where: short stacking energy: -73.192 Base-Backbone interact. energy: -0.142 local terms energy: -92.681375 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -109.116429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.116429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.116429 (E_RNA) where: Base-Base interactions energy: -44.914 where: short stacking energy: -22.932 Base-Backbone interact. energy: 0.821 local terms energy: -65.024381 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: 3.234 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: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -152.394046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.394046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.394046 (E_RNA) where: Base-Base interactions energy: -82.606 where: short stacking energy: -49.878 Base-Backbone interact. energy: -1.020 local terms energy: -68.767441 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -368.354715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.354715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.354715 (E_RNA) where: Base-Base interactions energy: -252.294 where: short stacking energy: -102.450 Base-Backbone interact. energy: -0.891 local terms energy: -115.169733 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -16.755 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: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -385.317425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.317425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.317425 (E_RNA) where: Base-Base interactions energy: -269.580 where: short stacking energy: -103.718 Base-Backbone interact. energy: -0.474 local terms energy: -115.264198 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -29.731 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -340.665161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.665161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.665161 (E_RNA) where: Base-Base interactions energy: -228.895 where: short stacking energy: -95.957 Base-Backbone interact. energy: -1.142 local terms energy: -110.628428 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -17.732 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: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -338.958703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.958703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.958703 (E_RNA) where: Base-Base interactions energy: -225.592 where: short stacking energy: -98.075 Base-Backbone interact. energy: -0.663 local terms energy: -112.703246 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -331.264475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.264475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.264475 (E_RNA) where: Base-Base interactions energy: -223.924 where: short stacking energy: -88.435 Base-Backbone interact. energy: -0.705 local terms energy: -106.635101 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -306.346808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.346808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.346808 (E_RNA) where: Base-Base interactions energy: -208.784 where: short stacking energy: -100.722 Base-Backbone interact. energy: -0.073 local terms energy: -97.488933 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -14.033 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: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -293.625750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.625750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.625750 (E_RNA) where: Base-Base interactions energy: -201.096 where: short stacking energy: -84.755 Base-Backbone interact. energy: -0.499 local terms energy: -92.030404 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -263.922306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.922306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.922306 (E_RNA) where: Base-Base interactions energy: -174.852 where: short stacking energy: -79.228 Base-Backbone interact. energy: -0.159 local terms energy: -88.911226 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -117.028788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.028788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.028788 (E_RNA) where: Base-Base interactions energy: -48.800 where: short stacking energy: -46.468 Base-Backbone interact. energy: -0.489 local terms energy: -67.740361 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -135.032869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.032869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.032869 (E_RNA) where: Base-Base interactions energy: -73.379 where: short stacking energy: -46.438 Base-Backbone interact. energy: -0.608 local terms energy: -61.046125 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -397.710495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.710495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.710495 (E_RNA) where: Base-Base interactions energy: -279.496 where: short stacking energy: -116.204 Base-Backbone interact. energy: -0.310 local terms energy: -117.905173 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -355.584921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.584921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.584921 (E_RNA) where: Base-Base interactions energy: -239.657 where: short stacking energy: -98.641 Base-Backbone interact. energy: -0.561 local terms energy: -115.366600 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -343.107514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.107514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.107514 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -100.049 Base-Backbone interact. energy: 1.708 local terms energy: -118.657193 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -27.491 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: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -332.530100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.530100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.530100 (E_RNA) where: Base-Base interactions energy: -223.171 where: short stacking energy: -97.676 Base-Backbone interact. energy: -0.676 local terms energy: -108.683237 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -321.732232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.732232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.732232 (E_RNA) where: Base-Base interactions energy: -223.675 where: short stacking energy: -87.872 Base-Backbone interact. energy: -0.658 local terms energy: -97.399048 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -312.041672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.041672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.041672 (E_RNA) where: Base-Base interactions energy: -217.079 where: short stacking energy: -92.418 Base-Backbone interact. energy: -1.356 local terms energy: -93.606794 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -300.526700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.526700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.526700 (E_RNA) where: Base-Base interactions energy: -203.496 where: short stacking energy: -89.320 Base-Backbone interact. energy: -1.061 local terms energy: -95.969167 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -261.127002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.127002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.127002 (E_RNA) where: Base-Base interactions energy: -166.737 where: short stacking energy: -78.841 Base-Backbone interact. energy: -0.168 local terms energy: -94.221983 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -13.479 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -139.881460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.881460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.881460 (E_RNA) where: Base-Base interactions energy: -61.555 where: short stacking energy: -53.417 Base-Backbone interact. energy: 0.801 local terms energy: -79.127274 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -115.263541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.263541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.263541 (E_RNA) where: Base-Base interactions energy: -47.897 where: short stacking energy: -34.546 Base-Backbone interact. energy: 0.603 local terms energy: -67.969709 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -385.882579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.882579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.882579 (E_RNA) where: Base-Base interactions energy: -269.858 where: short stacking energy: -106.414 Base-Backbone interact. energy: -0.519 local terms energy: -115.505156 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -345.081997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.081997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.081997 (E_RNA) where: Base-Base interactions energy: -237.141 where: short stacking energy: -104.968 Base-Backbone interact. energy: -0.882 local terms energy: -107.058797 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -352.436345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.436345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.436345 (E_RNA) where: Base-Base interactions energy: -246.957 where: short stacking energy: -99.991 Base-Backbone interact. energy: -1.080 local terms energy: -104.399960 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -324.860029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.860029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.860029 (E_RNA) where: Base-Base interactions energy: -230.774 where: short stacking energy: -87.707 Base-Backbone interact. energy: -0.333 local terms energy: -93.753471 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -322.489242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.489242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.489242 (E_RNA) where: Base-Base interactions energy: -224.133 where: short stacking energy: -86.773 Base-Backbone interact. energy: -0.823 local terms energy: -97.532617 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -22.468 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: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -296.166098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.166098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.166098 (E_RNA) where: Base-Base interactions energy: -192.629 where: short stacking energy: -88.183 Base-Backbone interact. energy: -0.166 local terms energy: -103.371641 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -286.403690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.403690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.403690 (E_RNA) where: Base-Base interactions energy: -187.705 where: short stacking energy: -85.967 Base-Backbone interact. energy: -0.347 local terms energy: -98.351786 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -262.537681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.537681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.537681 (E_RNA) where: Base-Base interactions energy: -171.740 where: short stacking energy: -89.421 Base-Backbone interact. energy: 1.493 local terms energy: -92.290651 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -114.349699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.349699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.349699 (E_RNA) where: Base-Base interactions energy: -45.844 where: short stacking energy: -26.245 Base-Backbone interact. energy: -0.609 local terms energy: -67.896677 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: 1.216 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: 119 Temperature: 1.350000 Total energy: -114.667875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.667875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.667875 (E_RNA) where: Base-Base interactions energy: -49.025 where: short stacking energy: -49.025 Base-Backbone interact. energy: -0.239 local terms energy: -65.403956 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -388.843679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.843679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.843679 (E_RNA) where: Base-Base interactions energy: -273.809 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.559 local terms energy: -114.475069 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -340.449855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.449855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.449855 (E_RNA) where: Base-Base interactions energy: -232.080 where: short stacking energy: -92.701 Base-Backbone interact. energy: -0.153 local terms energy: -108.216381 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -331.847809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.847809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.847809 (E_RNA) where: Base-Base interactions energy: -226.131 where: short stacking energy: -98.637 Base-Backbone interact. energy: -0.275 local terms energy: -105.441373 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -13.884 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: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -333.296606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.296606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.296606 (E_RNA) where: Base-Base interactions energy: -244.197 where: short stacking energy: -96.267 Base-Backbone interact. energy: -0.932 local terms energy: -88.167385 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -316.559122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.559122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.559122 (E_RNA) where: Base-Base interactions energy: -218.971 where: short stacking energy: -90.911 Base-Backbone interact. energy: 0.464 local terms energy: -98.052316 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -294.226344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.226344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.226344 (E_RNA) where: Base-Base interactions energy: -202.798 where: short stacking energy: -87.528 Base-Backbone interact. energy: 0.433 local terms energy: -91.861440 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -300.507454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.507454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.507454 (E_RNA) where: Base-Base interactions energy: -211.009 where: short stacking energy: -78.544 Base-Backbone interact. energy: -1.349 local terms energy: -88.149058 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -239.897188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.897188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.897188 (E_RNA) where: Base-Base interactions energy: -156.344 where: short stacking energy: -64.609 Base-Backbone interact. energy: -1.145 local terms energy: -82.407887 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -11.378 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: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -123.204338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.204338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.204338 (E_RNA) where: Base-Base interactions energy: -59.589 where: short stacking energy: -32.315 Base-Backbone interact. energy: -0.275 local terms energy: -63.341114 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: 5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -107.581767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.581767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.581767 (E_RNA) where: Base-Base interactions energy: -39.882 where: short stacking energy: -31.818 Base-Backbone interact. energy: -1.588 local terms energy: -66.111043 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: 1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -385.592932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.592932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.592932 (E_RNA) where: Base-Base interactions energy: -272.377 where: short stacking energy: -104.800 Base-Backbone interact. energy: -0.688 local terms energy: -112.527459 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -26.903 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: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -356.951763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.951763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.951763 (E_RNA) where: Base-Base interactions energy: -234.830 where: short stacking energy: -105.257 Base-Backbone interact. energy: -0.027 local terms energy: -122.094573 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -328.370065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.370065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.370065 (E_RNA) where: Base-Base interactions energy: -223.202 where: short stacking energy: -85.661 Base-Backbone interact. energy: -0.541 local terms energy: -104.627654 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -20.268 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -336.198003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.198003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.198003 (E_RNA) where: Base-Base interactions energy: -225.918 where: short stacking energy: -94.505 Base-Backbone interact. energy: -0.235 local terms energy: -110.045430 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -22.422 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: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -340.026092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.026092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.026092 (E_RNA) where: Base-Base interactions energy: -235.708 where: short stacking energy: -94.124 Base-Backbone interact. energy: -0.144 local terms energy: -104.173734 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -13.181 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: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -314.820417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.820417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.820417 (E_RNA) where: Base-Base interactions energy: -214.019 where: short stacking energy: -72.211 Base-Backbone interact. energy: -0.768 local terms energy: -100.033712 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -281.121379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.121379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.121379 (E_RNA) where: Base-Base interactions energy: -179.559 where: short stacking energy: -87.776 Base-Backbone interact. energy: -0.100 local terms energy: -101.462583 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -255.629026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.629026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.629026 (E_RNA) where: Base-Base interactions energy: -160.789 where: short stacking energy: -72.169 Base-Backbone interact. energy: -0.081 local terms energy: -94.759112 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -148.037050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.037050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.037050 (E_RNA) where: Base-Base interactions energy: -67.709 where: short stacking energy: -46.162 Base-Backbone interact. energy: -0.197 local terms energy: -80.130968 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -107.864068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.864068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.864068 (E_RNA) where: Base-Base interactions energy: -45.248 where: short stacking energy: -38.026 Base-Backbone interact. energy: -0.543 local terms energy: -62.073523 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: 0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -382.113242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.113242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.113242 (E_RNA) where: Base-Base interactions energy: -270.694 where: short stacking energy: -104.795 Base-Backbone interact. energy: -0.209 local terms energy: -111.210138 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -13.447 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: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -357.832633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.832633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.832633 (E_RNA) where: Base-Base interactions energy: -237.791 where: short stacking energy: -104.977 Base-Backbone interact. energy: -1.527 local terms energy: -118.514300 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -28.433 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -353.972672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.972672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.972672 (E_RNA) where: Base-Base interactions energy: -240.635 where: short stacking energy: -95.498 Base-Backbone interact. energy: -0.208 local terms energy: -113.129205 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -12.006 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: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -336.305395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.305395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.305395 (E_RNA) where: Base-Base interactions energy: -238.544 where: short stacking energy: -104.453 Base-Backbone interact. energy: 0.587 local terms energy: -98.348086 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -349.735411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.735411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.735411 (E_RNA) where: Base-Base interactions energy: -236.429 where: short stacking energy: -98.830 Base-Backbone interact. energy: -0.275 local terms energy: -113.030739 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -303.555776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.555776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.555776 (E_RNA) where: Base-Base interactions energy: -210.163 where: short stacking energy: -82.634 Base-Backbone interact. energy: -0.670 local terms energy: -92.722564 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -301.188973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.188973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.188973 (E_RNA) where: Base-Base interactions energy: -201.575 where: short stacking energy: -92.465 Base-Backbone interact. energy: 0.394 local terms energy: -100.007116 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -11.557 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: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -259.017818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.017818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.017818 (E_RNA) where: Base-Base interactions energy: -160.061 where: short stacking energy: -78.810 Base-Backbone interact. energy: -0.669 local terms energy: -98.287776 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -174.220375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.220375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.220375 (E_RNA) where: Base-Base interactions energy: -94.304 where: short stacking energy: -53.171 Base-Backbone interact. energy: -0.425 local terms energy: -79.491120 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -6.895 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: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -113.809269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.809269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.809269 (E_RNA) where: Base-Base interactions energy: -42.770 where: short stacking energy: -37.830 Base-Backbone interact. energy: -0.465 local terms energy: -70.573797 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -392.491388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.491388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.491388 (E_RNA) where: Base-Base interactions energy: -271.053 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.139 local terms energy: -121.298676 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -16.535 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: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -354.562136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.562136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.562136 (E_RNA) where: Base-Base interactions energy: -241.829 where: short stacking energy: -93.605 Base-Backbone interact. energy: -0.220 local terms energy: -112.512411 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -340.682697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.682697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.682697 (E_RNA) where: Base-Base interactions energy: -232.995 where: short stacking energy: -101.405 Base-Backbone interact. energy: 0.530 local terms energy: -108.217069 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -335.120345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.120345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.120345 (E_RNA) where: Base-Base interactions energy: -229.593 where: short stacking energy: -95.366 Base-Backbone interact. energy: -1.007 local terms energy: -104.520442 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -322.633362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.633362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.633362 (E_RNA) where: Base-Base interactions energy: -225.054 where: short stacking energy: -84.515 Base-Backbone interact. energy: -1.026 local terms energy: -96.552990 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -300.437822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.437822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.437822 (E_RNA) where: Base-Base interactions energy: -207.734 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.883 local terms energy: -91.820654 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -266.516678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.516678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.516678 (E_RNA) where: Base-Base interactions energy: -172.002 where: short stacking energy: -78.501 Base-Backbone interact. energy: -0.329 local terms energy: -94.185541 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -259.729434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.729434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.729434 (E_RNA) where: Base-Base interactions energy: -160.284 where: short stacking energy: -82.445 Base-Backbone interact. energy: -0.218 local terms energy: -99.226769 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -20.343 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: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -164.942448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.942448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.942448 (E_RNA) where: Base-Base interactions energy: -103.069 where: short stacking energy: -50.277 Base-Backbone interact. energy: -0.182 local terms energy: -61.691970 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -5.541 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -128.640953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.640953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.640953 (E_RNA) where: Base-Base interactions energy: -64.216 where: short stacking energy: -34.430 Base-Backbone interact. energy: 1.734 local terms energy: -66.159099 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: 0.030 tors. eta vs tors. theta energy: -5.548 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: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -392.484952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.484952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.484952 (E_RNA) where: Base-Base interactions energy: -277.348 where: short stacking energy: -104.839 Base-Backbone interact. energy: -0.059 local terms energy: -115.078073 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -367.086091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.086091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.086091 (E_RNA) where: Base-Base interactions energy: -255.598 where: short stacking energy: -105.512 Base-Backbone interact. energy: -0.359 local terms energy: -111.128224 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -339.545683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.545683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.545683 (E_RNA) where: Base-Base interactions energy: -239.620 where: short stacking energy: -101.282 Base-Backbone interact. energy: -0.182 local terms energy: -99.742785 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -342.574161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.574161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.574161 (E_RNA) where: Base-Base interactions energy: -233.854 where: short stacking energy: -90.306 Base-Backbone interact. energy: -0.066 local terms energy: -108.653516 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -321.577035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.577035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.577035 (E_RNA) where: Base-Base interactions energy: -216.018 where: short stacking energy: -92.003 Base-Backbone interact. energy: -1.031 local terms energy: -104.528532 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -298.947904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.947904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.947904 (E_RNA) where: Base-Base interactions energy: -209.016 where: short stacking energy: -78.329 Base-Backbone interact. energy: -0.388 local terms energy: -89.543228 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -283.959079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.959079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.959079 (E_RNA) where: Base-Base interactions energy: -193.554 where: short stacking energy: -82.103 Base-Backbone interact. energy: 0.145 local terms energy: -90.549610 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -21.388 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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -199.013917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.013917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.013917 (E_RNA) where: Base-Base interactions energy: -115.600 where: short stacking energy: -58.402 Base-Backbone interact. energy: -2.010 local terms energy: -81.403701 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -134.194528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.194528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.194528 (E_RNA) where: Base-Base interactions energy: -58.515 where: short stacking energy: -55.202 Base-Backbone interact. energy: -0.077 local terms energy: -75.602430 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -160.525087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.525087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.525087 (E_RNA) where: Base-Base interactions energy: -78.672 where: short stacking energy: -46.694 Base-Backbone interact. energy: -0.075 local terms energy: -81.778360 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -7.212 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: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -395.194426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.194426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.194426 (E_RNA) where: Base-Base interactions energy: -279.499 where: short stacking energy: -109.325 Base-Backbone interact. energy: -0.167 local terms energy: -115.528272 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -347.497721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.497721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.497721 (E_RNA) where: Base-Base interactions energy: -237.836 where: short stacking energy: -113.437 Base-Backbone interact. energy: -0.522 local terms energy: -109.140224 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -26.840 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: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -362.272872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.272872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.272872 (E_RNA) where: Base-Base interactions energy: -248.020 where: short stacking energy: -94.138 Base-Backbone interact. energy: -0.689 local terms energy: -113.563201 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -346.642045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.642045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.642045 (E_RNA) where: Base-Base interactions energy: -237.494 where: short stacking energy: -100.616 Base-Backbone interact. energy: 0.325 local terms energy: -109.473356 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -323.866366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.866366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.866366 (E_RNA) where: Base-Base interactions energy: -217.022 where: short stacking energy: -93.605 Base-Backbone interact. energy: -0.883 local terms energy: -105.961212 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -309.394084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.394084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.394084 (E_RNA) where: Base-Base interactions energy: -214.200 where: short stacking energy: -81.527 Base-Backbone interact. energy: -0.508 local terms energy: -94.686112 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -252.862600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.862600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.862600 (E_RNA) where: Base-Base interactions energy: -146.143 where: short stacking energy: -73.520 Base-Backbone interact. energy: 0.553 local terms energy: -107.272905 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -221.435741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.435741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.435741 (E_RNA) where: Base-Base interactions energy: -139.514 where: short stacking energy: -71.569 Base-Backbone interact. energy: -1.526 local terms energy: -80.395647 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -17.646 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: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -115.177092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.177092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.177092 (E_RNA) where: Base-Base interactions energy: -46.599 where: short stacking energy: -46.219 Base-Backbone interact. energy: -0.282 local terms energy: -68.296327 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -154.020453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.020453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.020453 (E_RNA) where: Base-Base interactions energy: -90.703 where: short stacking energy: -48.361 Base-Backbone interact. energy: 0.772 local terms energy: -64.088895 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -391.551448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.551448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.551448 (E_RNA) where: Base-Base interactions energy: -274.310 where: short stacking energy: -102.402 Base-Backbone interact. energy: -0.053 local terms energy: -117.188730 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -347.334851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.334851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.334851 (E_RNA) where: Base-Base interactions energy: -234.972 where: short stacking energy: -104.768 Base-Backbone interact. energy: 0.666 local terms energy: -113.028651 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -15.791 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -359.513947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.513947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.513947 (E_RNA) where: Base-Base interactions energy: -247.861 where: short stacking energy: -98.989 Base-Backbone interact. energy: -0.209 local terms energy: -111.444739 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -348.300113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.300113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.300113 (E_RNA) where: Base-Base interactions energy: -235.835 where: short stacking energy: -83.337 Base-Backbone interact. energy: -2.303 local terms energy: -110.162691 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -298.899845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.899845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.899845 (E_RNA) where: Base-Base interactions energy: -205.177 where: short stacking energy: -84.257 Base-Backbone interact. energy: -1.127 local terms energy: -92.595224 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -15.652 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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -299.125307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.125307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.125307 (E_RNA) where: Base-Base interactions energy: -204.219 where: short stacking energy: -90.434 Base-Backbone interact. energy: -0.696 local terms energy: -94.210942 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -243.306310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.306310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.306310 (E_RNA) where: Base-Base interactions energy: -148.196 where: short stacking energy: -69.258 Base-Backbone interact. energy: -0.767 local terms energy: -94.344223 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -276.891750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.891750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.891750 (E_RNA) where: Base-Base interactions energy: -190.734 where: short stacking energy: -92.137 Base-Backbone interact. energy: -0.142 local terms energy: -86.015684 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -162.750145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.750145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.750145 (E_RNA) where: Base-Base interactions energy: -91.718 where: short stacking energy: -53.744 Base-Backbone interact. energy: 0.599 local terms energy: -71.630593 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -108.086522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.086522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.086522 (E_RNA) where: Base-Base interactions energy: -35.800 where: short stacking energy: -32.798 Base-Backbone interact. energy: 2.280 local terms energy: -74.566582 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -387.962223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.962223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.962223 (E_RNA) where: Base-Base interactions energy: -282.418 where: short stacking energy: -108.724 Base-Backbone interact. energy: -0.236 local terms energy: -105.307778 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -352.513970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.513970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.513970 (E_RNA) where: Base-Base interactions energy: -243.857 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.132 local terms energy: -108.524027 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -335.461397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.461397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.461397 (E_RNA) where: Base-Base interactions energy: -231.048 where: short stacking energy: -103.401 Base-Backbone interact. energy: -0.109 local terms energy: -104.304103 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -14.654 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -342.023309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.023309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.023309 (E_RNA) where: Base-Base interactions energy: -236.622 where: short stacking energy: -87.394 Base-Backbone interact. energy: -0.362 local terms energy: -105.039955 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -312.493099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.493099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.493099 (E_RNA) where: Base-Base interactions energy: -209.839 where: short stacking energy: -81.747 Base-Backbone interact. energy: -0.292 local terms energy: -102.361799 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -281.478231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.478231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.478231 (E_RNA) where: Base-Base interactions energy: -185.296 where: short stacking energy: -80.926 Base-Backbone interact. energy: -0.592 local terms energy: -95.589926 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -262.565552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.565552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.565552 (E_RNA) where: Base-Base interactions energy: -166.836 where: short stacking energy: -84.659 Base-Backbone interact. energy: -0.229 local terms energy: -95.501158 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -15.670 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: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -175.181263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.181263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.181263 (E_RNA) where: Base-Base interactions energy: -99.869 where: short stacking energy: -54.732 Base-Backbone interact. energy: -0.818 local terms energy: -74.493721 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -135.969912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.969912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.969912 (E_RNA) where: Base-Base interactions energy: -59.259 where: short stacking energy: -59.259 Base-Backbone interact. energy: 0.072 local terms energy: -76.783713 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -118.991017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.991017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.991017 (E_RNA) where: Base-Base interactions energy: -54.385 where: short stacking energy: -54.385 Base-Backbone interact. energy: -0.246 local terms energy: -64.360040 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -386.473156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.473156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.473156 (E_RNA) where: Base-Base interactions energy: -274.016 where: short stacking energy: -107.325 Base-Backbone interact. energy: -0.348 local terms energy: -112.108540 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -356.020646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.020646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.020646 (E_RNA) where: Base-Base interactions energy: -243.369 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.729 local terms energy: -111.922944 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -351.151613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.151613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.151613 (E_RNA) where: Base-Base interactions energy: -242.715 where: short stacking energy: -99.055 Base-Backbone interact. energy: -0.618 local terms energy: -107.818641 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -14.222 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: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -329.175667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.175667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.175667 (E_RNA) where: Base-Base interactions energy: -221.201 where: short stacking energy: -97.574 Base-Backbone interact. energy: 1.643 local terms energy: -109.617318 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -311.072228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.072228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.072228 (E_RNA) where: Base-Base interactions energy: -218.520 where: short stacking energy: -79.419 Base-Backbone interact. energy: -0.691 local terms energy: -91.861493 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -265.689303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.689303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.689303 (E_RNA) where: Base-Base interactions energy: -167.438 where: short stacking energy: -82.812 Base-Backbone interact. energy: -0.374 local terms energy: -97.876872 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -20.483 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: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -268.083793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.083793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.083793 (E_RNA) where: Base-Base interactions energy: -168.822 where: short stacking energy: -79.412 Base-Backbone interact. energy: -0.265 local terms energy: -98.997206 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -17.001 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: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -221.026646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.026646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.026646 (E_RNA) where: Base-Base interactions energy: -133.596 where: short stacking energy: -66.889 Base-Backbone interact. energy: -1.573 local terms energy: -85.857737 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -124.898263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.898263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.898263 (E_RNA) where: Base-Base interactions energy: -36.839 where: short stacking energy: -27.199 Base-Backbone interact. energy: -0.336 local terms energy: -87.723771 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -2.679 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: 128 Temperature: 1.350000 Total energy: -120.234822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.234822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.234822 (E_RNA) where: Base-Base interactions energy: -45.542 where: short stacking energy: -41.283 Base-Backbone interact. energy: -0.060 local terms energy: -74.632789 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -390.998744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.998744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998744 (E_RNA) where: Base-Base interactions energy: -273.834 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.048 local terms energy: -117.116860 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -27.382 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -359.629116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.629116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.629116 (E_RNA) where: Base-Base interactions energy: -249.258 where: short stacking energy: -96.324 Base-Backbone interact. energy: -0.260 local terms energy: -110.110951 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -360.983398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.983398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.983398 (E_RNA) where: Base-Base interactions energy: -249.668 where: short stacking energy: -98.377 Base-Backbone interact. energy: -1.330 local terms energy: -109.985760 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -326.755940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.755940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.755940 (E_RNA) where: Base-Base interactions energy: -214.569 where: short stacking energy: -91.249 Base-Backbone interact. energy: -0.367 local terms energy: -111.819600 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -312.211950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.211950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.211950 (E_RNA) where: Base-Base interactions energy: -217.697 where: short stacking energy: -86.496 Base-Backbone interact. energy: -0.301 local terms energy: -94.214457 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -275.928252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.928252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.928252 (E_RNA) where: Base-Base interactions energy: -182.745 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.029 local terms energy: -93.154488 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -24.435 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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -203.486348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.486348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.486348 (E_RNA) where: Base-Base interactions energy: -114.240 where: short stacking energy: -57.764 Base-Backbone interact. energy: -0.367 local terms energy: -88.879776 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -213.098364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.098364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.098364 (E_RNA) where: Base-Base interactions energy: -129.435 where: short stacking energy: -58.149 Base-Backbone interact. energy: -0.494 local terms energy: -83.169044 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -8.045 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: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -128.574907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.574907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.574907 (E_RNA) where: Base-Base interactions energy: -58.434 where: short stacking energy: -54.141 Base-Backbone interact. energy: 0.139 local terms energy: -70.279593 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -108.260281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.260281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.260281 (E_RNA) where: Base-Base interactions energy: -39.051 where: short stacking energy: -28.512 Base-Backbone interact. energy: 2.762 local terms energy: -71.971890 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: 4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -395.514123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.514123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.514123 (E_RNA) where: Base-Base interactions energy: -275.952 where: short stacking energy: -105.815 Base-Backbone interact. energy: -0.359 local terms energy: -119.202522 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -362.024462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.024462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.024462 (E_RNA) where: Base-Base interactions energy: -243.623 where: short stacking energy: -93.626 Base-Backbone interact. energy: -0.455 local terms energy: -117.946612 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -17.962 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -354.532721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.532721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.532721 (E_RNA) where: Base-Base interactions energy: -245.475 where: short stacking energy: -97.198 Base-Backbone interact. energy: -0.584 local terms energy: -108.474358 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -26.652 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: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -337.041353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.041353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.041353 (E_RNA) where: Base-Base interactions energy: -229.359 where: short stacking energy: -102.243 Base-Backbone interact. energy: -0.185 local terms energy: -107.497855 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -320.845896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.845896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.845896 (E_RNA) where: Base-Base interactions energy: -223.897 where: short stacking energy: -87.393 Base-Backbone interact. energy: -1.302 local terms energy: -95.647172 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -277.167397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.167397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.167397 (E_RNA) where: Base-Base interactions energy: -179.750 where: short stacking energy: -85.185 Base-Backbone interact. energy: -0.132 local terms energy: -97.285557 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -22.415 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: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -212.070926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.070926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.070926 (E_RNA) where: Base-Base interactions energy: -127.822 where: short stacking energy: -53.672 Base-Backbone interact. energy: -1.584 local terms energy: -82.665185 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -244.545330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.545330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.545330 (E_RNA) where: Base-Base interactions energy: -150.018 where: short stacking energy: -63.686 Base-Backbone interact. energy: -0.280 local terms energy: -94.246983 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -16.211 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: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -121.085323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.085323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.085323 (E_RNA) where: Base-Base interactions energy: -46.138 where: short stacking energy: -46.138 Base-Backbone interact. energy: 0.270 local terms energy: -75.217230 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -11.732 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: 130 Temperature: 1.350000 Total energy: -108.501431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.501431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.501431 (E_RNA) where: Base-Base interactions energy: -48.942 where: short stacking energy: -26.098 Base-Backbone interact. energy: 1.065 local terms energy: -60.625038 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: 1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -395.871486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.871486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.871486 (E_RNA) where: Base-Base interactions energy: -271.579 where: short stacking energy: -107.954 Base-Backbone interact. energy: 0.339 local terms energy: -124.630811 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -364.545367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.545367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.545367 (E_RNA) where: Base-Base interactions energy: -249.518 where: short stacking energy: -104.009 Base-Backbone interact. energy: -0.169 local terms energy: -114.858840 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -23.643 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: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -360.816468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.816468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.816468 (E_RNA) where: Base-Base interactions energy: -248.901 where: short stacking energy: -101.468 Base-Backbone interact. energy: -0.604 local terms energy: -111.311521 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -331.602289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.602289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.602289 (E_RNA) where: Base-Base interactions energy: -231.470 where: short stacking energy: -87.460 Base-Backbone interact. energy: 0.555 local terms energy: -100.687341 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -16.018 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: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -344.288620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.288620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.288620 (E_RNA) where: Base-Base interactions energy: -239.277 where: short stacking energy: -109.332 Base-Backbone interact. energy: -0.108 local terms energy: -104.903301 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -31.334 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: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -284.711588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.711588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.711588 (E_RNA) where: Base-Base interactions energy: -176.808 where: short stacking energy: -80.778 Base-Backbone interact. energy: -0.604 local terms energy: -107.300007 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -21.818 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -229.886342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.886342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.886342 (E_RNA) where: Base-Base interactions energy: -155.749 where: short stacking energy: -76.429 Base-Backbone interact. energy: 0.078 local terms energy: -74.215275 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -12.387 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: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -204.759309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.759309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.759309 (E_RNA) where: Base-Base interactions energy: -122.949 where: short stacking energy: -54.473 Base-Backbone interact. energy: -0.468 local terms energy: -81.342914 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -8.847 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: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -115.740658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.740658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.740658 (E_RNA) where: Base-Base interactions energy: -42.502 where: short stacking energy: -38.760 Base-Backbone interact. energy: -0.284 local terms energy: -72.954489 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -113.303839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.303839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.303839 (E_RNA) where: Base-Base interactions energy: -53.932 where: short stacking energy: -41.531 Base-Backbone interact. energy: -0.271 local terms energy: -59.100934 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: 5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -395.276246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.276246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.276246 (E_RNA) where: Base-Base interactions energy: -275.992 where: short stacking energy: -110.101 Base-Backbone interact. energy: -0.374 local terms energy: -118.910074 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -362.949925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.949925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.949925 (E_RNA) where: Base-Base interactions energy: -245.530 where: short stacking energy: -99.819 Base-Backbone interact. energy: -1.963 local terms energy: -115.456592 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -319.850494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.850494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.850494 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -88.710 Base-Backbone interact. energy: -0.692 local terms energy: -98.311050 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -340.541346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.541346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.541346 (E_RNA) where: Base-Base interactions energy: -240.688 where: short stacking energy: -92.459 Base-Backbone interact. energy: -0.488 local terms energy: -99.365178 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -284.165054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.165054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.165054 (E_RNA) where: Base-Base interactions energy: -191.870 where: short stacking energy: -93.796 Base-Backbone interact. energy: -0.289 local terms energy: -92.005552 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -14.458 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: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -332.380268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.380268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.380268 (E_RNA) where: Base-Base interactions energy: -222.082 where: short stacking energy: -103.737 Base-Backbone interact. energy: -0.479 local terms energy: -109.820120 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -26.716 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: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -210.894773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.894773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.894773 (E_RNA) where: Base-Base interactions energy: -125.009 where: short stacking energy: -58.359 Base-Backbone interact. energy: -0.861 local terms energy: -85.024876 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -10.972 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: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -214.841018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.841018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.841018 (E_RNA) where: Base-Base interactions energy: -123.290 where: short stacking energy: -58.052 Base-Backbone interact. energy: 1.724 local terms energy: -93.275134 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -11.935 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: 132 Temperature: 1.300000 Total energy: -124.665702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.665702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.665702 (E_RNA) where: Base-Base interactions energy: -52.785 where: short stacking energy: -36.919 Base-Backbone interact. energy: -0.214 local terms energy: -71.666707 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -110.695410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.695410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.695410 (E_RNA) where: Base-Base interactions energy: -42.799 where: short stacking energy: -34.448 Base-Backbone interact. energy: -0.179 local terms energy: -67.717394 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -382.089869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.089869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.089869 (E_RNA) where: Base-Base interactions energy: -270.574 where: short stacking energy: -108.738 Base-Backbone interact. energy: -0.593 local terms energy: -110.923354 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -366.818881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.818881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.818881 (E_RNA) where: Base-Base interactions energy: -256.521 where: short stacking energy: -94.681 Base-Backbone interact. energy: -1.856 local terms energy: -108.442334 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -14.913 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: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -340.460059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.460059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.460059 (E_RNA) where: Base-Base interactions energy: -238.160 where: short stacking energy: -87.560 Base-Backbone interact. energy: -0.451 local terms energy: -101.848817 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -345.471553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.471553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.471553 (E_RNA) where: Base-Base interactions energy: -246.140 where: short stacking energy: -98.203 Base-Backbone interact. energy: -0.205 local terms energy: -99.126690 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -289.184156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.184156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.184156 (E_RNA) where: Base-Base interactions energy: -187.104 where: short stacking energy: -90.399 Base-Backbone interact. energy: -0.440 local terms energy: -101.640236 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -207.360043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.360043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.360043 (E_RNA) where: Base-Base interactions energy: -117.856 where: short stacking energy: -68.207 Base-Backbone interact. energy: -0.568 local terms energy: -88.936801 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -315.283155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.283155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.283155 (E_RNA) where: Base-Base interactions energy: -214.249 where: short stacking energy: -86.990 Base-Backbone interact. energy: -0.367 local terms energy: -100.667063 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -242.353012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.353012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.353012 (E_RNA) where: Base-Base interactions energy: -161.039 where: short stacking energy: -76.582 Base-Backbone interact. energy: -0.078 local terms energy: -81.235866 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -12.345 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: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -122.301016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.301016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.301016 (E_RNA) where: Base-Base interactions energy: -45.505 where: short stacking energy: -42.383 Base-Backbone interact. energy: -0.338 local terms energy: -76.457584 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -127.840150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.840150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.840150 (E_RNA) where: Base-Base interactions energy: -54.868 where: short stacking energy: -45.397 Base-Backbone interact. energy: -0.233 local terms energy: -72.738696 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -7.285 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: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -372.811506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.811506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.811506 (E_RNA) where: Base-Base interactions energy: -254.496 where: short stacking energy: -99.412 Base-Backbone interact. energy: 0.860 local terms energy: -119.174964 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -370.953501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.953501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.953501 (E_RNA) where: Base-Base interactions energy: -253.329 where: short stacking energy: -94.107 Base-Backbone interact. energy: 1.103 local terms energy: -118.726989 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -357.126417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.126417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.126417 (E_RNA) where: Base-Base interactions energy: -252.583 where: short stacking energy: -96.077 Base-Backbone interact. energy: -0.485 local terms energy: -104.058798 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -331.205161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.205161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.205161 (E_RNA) where: Base-Base interactions energy: -231.880 where: short stacking energy: -85.126 Base-Backbone interact. energy: -0.157 local terms energy: -99.168116 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -284.741838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.741838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.741838 (E_RNA) where: Base-Base interactions energy: -176.933 where: short stacking energy: -92.716 Base-Backbone interact. energy: -0.684 local terms energy: -107.124851 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -225.260207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.260207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.260207 (E_RNA) where: Base-Base interactions energy: -136.005 where: short stacking energy: -76.960 Base-Backbone interact. energy: 1.159 local terms energy: -90.414670 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -314.506977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.506977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.506977 (E_RNA) where: Base-Base interactions energy: -216.626 where: short stacking energy: -91.893 Base-Backbone interact. energy: 1.203 local terms energy: -99.084190 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -11.086 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: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -267.792489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.792489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.792489 (E_RNA) where: Base-Base interactions energy: -187.640 where: short stacking energy: -80.359 Base-Backbone interact. energy: 1.106 local terms energy: -81.258856 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -0.402 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -121.956803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.956803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.956803 (E_RNA) where: Base-Base interactions energy: -50.841 where: short stacking energy: -49.800 Base-Backbone interact. energy: 2.859 local terms energy: -73.974823 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -13.129 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: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -103.154309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.154309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.154309 (E_RNA) where: Base-Base interactions energy: -36.249 where: short stacking energy: -21.665 Base-Backbone interact. energy: -2.456 local terms energy: -64.449220 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: 6.356 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: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -379.683162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.683162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.683162 (E_RNA) where: Base-Base interactions energy: -260.998 where: short stacking energy: -98.494 Base-Backbone interact. energy: -0.442 local terms energy: -118.243097 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -370.434325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.434325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.434325 (E_RNA) where: Base-Base interactions energy: -259.757 where: short stacking energy: -94.892 Base-Backbone interact. energy: -0.677 local terms energy: -110.000397 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -354.381204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.381204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.381204 (E_RNA) where: Base-Base interactions energy: -243.125 where: short stacking energy: -94.948 Base-Backbone interact. energy: -0.625 local terms energy: -110.630857 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -324.621036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.621036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.621036 (E_RNA) where: Base-Base interactions energy: -227.149 where: short stacking energy: -89.368 Base-Backbone interact. energy: -0.906 local terms energy: -96.566173 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -284.200592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.200592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.200592 (E_RNA) where: Base-Base interactions energy: -185.056 where: short stacking energy: -91.096 Base-Backbone interact. energy: -0.270 local terms energy: -98.874812 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -16.292 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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -317.149374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.149374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.149374 (E_RNA) where: Base-Base interactions energy: -211.687 where: short stacking energy: -89.109 Base-Backbone interact. energy: -0.262 local terms energy: -105.200426 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -23.916 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: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -236.879603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.879603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.879603 (E_RNA) where: Base-Base interactions energy: -141.671 where: short stacking energy: -79.483 Base-Backbone interact. energy: -0.035 local terms energy: -95.173220 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -242.717470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.717470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.717470 (E_RNA) where: Base-Base interactions energy: -154.098 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.285 local terms energy: -88.334521 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -168.680594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.680594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.680594 (E_RNA) where: Base-Base interactions energy: -86.576 where: short stacking energy: -56.781 Base-Backbone interact. energy: -0.600 local terms energy: -81.504163 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -11.955 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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -141.006875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.006875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.006875 (E_RNA) where: Base-Base interactions energy: -73.170 where: short stacking energy: -44.037 Base-Backbone interact. energy: -0.146 local terms energy: -67.691115 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -376.552782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.552782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.552782 (E_RNA) where: Base-Base interactions energy: -263.547 where: short stacking energy: -98.837 Base-Backbone interact. energy: -0.432 local terms energy: -112.572996 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -369.037530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.037530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.037530 (E_RNA) where: Base-Base interactions energy: -255.925 where: short stacking energy: -107.495 Base-Backbone interact. energy: -0.640 local terms energy: -112.472746 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -33.068 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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -359.987410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.987410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.987410 (E_RNA) where: Base-Base interactions energy: -250.864 where: short stacking energy: -98.162 Base-Backbone interact. energy: 0.881 local terms energy: -110.003690 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -28.629 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -311.883018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.883018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.883018 (E_RNA) where: Base-Base interactions energy: -210.624 where: short stacking energy: -80.425 Base-Backbone interact. energy: -1.315 local terms energy: -99.944825 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -336.242249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.242249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.242249 (E_RNA) where: Base-Base interactions energy: -220.096 where: short stacking energy: -98.492 Base-Backbone interact. energy: -0.171 local terms energy: -115.974840 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -22.947 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -266.518354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.518354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.518354 (E_RNA) where: Base-Base interactions energy: -176.484 where: short stacking energy: -75.508 Base-Backbone interact. energy: -0.211 local terms energy: -89.822972 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -252.761927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.761927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.761927 (E_RNA) where: Base-Base interactions energy: -169.039 where: short stacking energy: -69.461 Base-Backbone interact. energy: -0.509 local terms energy: -83.213635 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -217.689120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.689120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.689120 (E_RNA) where: Base-Base interactions energy: -131.898 where: short stacking energy: -66.196 Base-Backbone interact. energy: -0.366 local terms energy: -85.425500 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -116.833945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.833945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.833945 (E_RNA) where: Base-Base interactions energy: -47.632 where: short stacking energy: -39.311 Base-Backbone interact. energy: 0.226 local terms energy: -69.428248 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -109.336971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.336971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.336971 (E_RNA) where: Base-Base interactions energy: -34.847 where: short stacking energy: -28.927 Base-Backbone interact. energy: -0.361 local terms energy: -74.128295 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: 4.347 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: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -373.615275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.615275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.615275 (E_RNA) where: Base-Base interactions energy: -259.525 where: short stacking energy: -99.803 Base-Backbone interact. energy: -0.219 local terms energy: -113.871278 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -369.621175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.621175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.621175 (E_RNA) where: Base-Base interactions energy: -251.822 where: short stacking energy: -103.156 Base-Backbone interact. energy: -0.117 local terms energy: -117.682052 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -350.868033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.868033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.868033 (E_RNA) where: Base-Base interactions energy: -245.619 where: short stacking energy: -96.601 Base-Backbone interact. energy: 0.303 local terms energy: -105.552614 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -329.965012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.965012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.965012 (E_RNA) where: Base-Base interactions energy: -220.957 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.195 local terms energy: -108.812238 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -322.630579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.630579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.630579 (E_RNA) where: Base-Base interactions energy: -219.146 where: short stacking energy: -77.065 Base-Backbone interact. energy: -0.406 local terms energy: -103.077757 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -275.759327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.759327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.759327 (E_RNA) where: Base-Base interactions energy: -172.036 where: short stacking energy: -81.742 Base-Backbone interact. energy: -0.227 local terms energy: -103.496661 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -254.904055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.904055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.904055 (E_RNA) where: Base-Base interactions energy: -177.583 where: short stacking energy: -73.983 Base-Backbone interact. energy: 0.835 local terms energy: -78.156696 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -9.614 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: 137 Temperature: 1.250000 Total energy: -206.919948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.919948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.919948 (E_RNA) where: Base-Base interactions energy: -133.673 where: short stacking energy: -61.732 Base-Backbone interact. energy: -0.166 local terms energy: -73.080979 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -118.602923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.602923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.602923 (E_RNA) where: Base-Base interactions energy: -51.464 where: short stacking energy: -45.795 Base-Backbone interact. energy: -0.118 local terms energy: -67.020937 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -114.303566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.303566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.303566 (E_RNA) where: Base-Base interactions energy: -37.507 where: short stacking energy: -27.571 Base-Backbone interact. energy: 1.924 local terms energy: -78.720700 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -6.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -373.285744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.285744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.285744 (E_RNA) where: Base-Base interactions energy: -251.273 where: short stacking energy: -96.616 Base-Backbone interact. energy: -0.179 local terms energy: -121.833757 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -21.506 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -368.231415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.231415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.231415 (E_RNA) where: Base-Base interactions energy: -253.453 where: short stacking energy: -98.467 Base-Backbone interact. energy: -0.630 local terms energy: -114.148589 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -18.040 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: 138 Temperature: 1.000000 Total energy: -340.221491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.221491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.221491 (E_RNA) where: Base-Base interactions energy: -233.114 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.086 local terms energy: -107.022091 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -18.422 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -350.892500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.892500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.892500 (E_RNA) where: Base-Base interactions energy: -249.337 where: short stacking energy: -88.714 Base-Backbone interact. energy: -0.920 local terms energy: -100.635061 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -321.588335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.588335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.588335 (E_RNA) where: Base-Base interactions energy: -228.275 where: short stacking energy: -81.077 Base-Backbone interact. energy: -0.493 local terms energy: -92.819879 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -287.845458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.845458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.845458 (E_RNA) where: Base-Base interactions energy: -190.862 where: short stacking energy: -88.583 Base-Backbone interact. energy: -0.526 local terms energy: -96.457544 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -24.530 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: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -187.984778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.984778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.984778 (E_RNA) where: Base-Base interactions energy: -112.325 where: short stacking energy: -48.985 Base-Backbone interact. energy: -0.522 local terms energy: -75.137368 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -272.495127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.495127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.495127 (E_RNA) where: Base-Base interactions energy: -187.420 where: short stacking energy: -74.418 Base-Backbone interact. energy: -0.360 local terms energy: -84.714998 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -15.949 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: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -124.677859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.677859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.677859 (E_RNA) where: Base-Base interactions energy: -50.014 where: short stacking energy: -47.273 Base-Backbone interact. energy: -0.236 local terms energy: -74.427449 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -120.752826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.752826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.752826 (E_RNA) where: Base-Base interactions energy: -45.458 where: short stacking energy: -35.457 Base-Backbone interact. energy: -1.004 local terms energy: -74.290591 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -380.658130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.658130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.658130 (E_RNA) where: Base-Base interactions energy: -262.827 where: short stacking energy: -101.137 Base-Backbone interact. energy: -0.899 local terms energy: -116.932319 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -340.759897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.759897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.759897 (E_RNA) where: Base-Base interactions energy: -244.887 where: short stacking energy: -87.146 Base-Backbone interact. energy: -0.475 local terms energy: -95.397701 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -14.778 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -353.727245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.727245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.727245 (E_RNA) where: Base-Base interactions energy: -238.970 where: short stacking energy: -91.026 Base-Backbone interact. energy: -0.448 local terms energy: -114.309746 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -361.313499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.313499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.313499 (E_RNA) where: Base-Base interactions energy: -252.607 where: short stacking energy: -94.811 Base-Backbone interact. energy: -0.517 local terms energy: -108.189232 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -332.018499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.018499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.018499 (E_RNA) where: Base-Base interactions energy: -237.429 where: short stacking energy: -80.886 Base-Backbone interact. energy: 3.216 local terms energy: -97.804758 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -15.182 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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -279.551631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.551631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.551631 (E_RNA) where: Base-Base interactions energy: -182.011 where: short stacking energy: -86.861 Base-Backbone interact. energy: -0.211 local terms energy: -97.329000 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -13.127 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: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -233.675862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.675862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.675862 (E_RNA) where: Base-Base interactions energy: -145.135 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.371 local terms energy: -88.169672 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -281.111663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.111663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.111663 (E_RNA) where: Base-Base interactions energy: -189.112 where: short stacking energy: -80.226 Base-Backbone interact. energy: -0.124 local terms energy: -91.876377 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -119.820495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.820495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.820495 (E_RNA) where: Base-Base interactions energy: -49.650 where: short stacking energy: -49.650 Base-Backbone interact. energy: -0.125 local terms energy: -70.045807 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -118.196111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.196111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.196111 (E_RNA) where: Base-Base interactions energy: -47.265 where: short stacking energy: -40.872 Base-Backbone interact. energy: -0.331 local terms energy: -70.600146 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -375.794653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.794653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.794653 (E_RNA) where: Base-Base interactions energy: -262.921 where: short stacking energy: -101.388 Base-Backbone interact. energy: 2.019 local terms energy: -114.892880 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -352.663948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.663948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.663948 (E_RNA) where: Base-Base interactions energy: -241.529 where: short stacking energy: -109.987 Base-Backbone interact. energy: -0.016 local terms energy: -111.119590 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -19.865 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -355.828014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.828014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.828014 (E_RNA) where: Base-Base interactions energy: -258.776 where: short stacking energy: -97.271 Base-Backbone interact. energy: -0.318 local terms energy: -96.733804 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -348.359235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.359235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.359235 (E_RNA) where: Base-Base interactions energy: -244.407 where: short stacking energy: -98.016 Base-Backbone interact. energy: -0.062 local terms energy: -103.889998 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -27.123 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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -320.385150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.385150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.385150 (E_RNA) where: Base-Base interactions energy: -223.598 where: short stacking energy: -75.907 Base-Backbone interact. energy: -1.229 local terms energy: -95.558642 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -283.375795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.375795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.375795 (E_RNA) where: Base-Base interactions energy: -173.823 where: short stacking energy: -76.155 Base-Backbone interact. energy: 0.148 local terms energy: -109.701015 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -291.150811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.150811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.150811 (E_RNA) where: Base-Base interactions energy: -198.255 where: short stacking energy: -78.141 Base-Backbone interact. energy: -0.448 local terms energy: -92.447707 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -16.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -259.619749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.619749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.619749 (E_RNA) where: Base-Base interactions energy: -159.570 where: short stacking energy: -81.279 Base-Backbone interact. energy: -0.198 local terms energy: -99.851231 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -121.602580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.602580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.602580 (E_RNA) where: Base-Base interactions energy: -53.650 where: short stacking energy: -34.043 Base-Backbone interact. energy: -0.650 local terms energy: -67.302863 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -115.168560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.168560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.168560 (E_RNA) where: Base-Base interactions energy: -43.570 where: short stacking energy: -36.014 Base-Backbone interact. energy: 0.138 local terms energy: -71.736594 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: 1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -371.296973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.296973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.296973 (E_RNA) where: Base-Base interactions energy: -266.027 where: short stacking energy: -106.728 Base-Backbone interact. energy: -0.318 local terms energy: -104.952499 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -349.439784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.439784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.439784 (E_RNA) where: Base-Base interactions energy: -245.500 where: short stacking energy: -90.398 Base-Backbone interact. energy: -0.272 local terms energy: -103.667122 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -341.047597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.047597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.047597 (E_RNA) where: Base-Base interactions energy: -225.240 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.305 local terms energy: -115.501927 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -322.047670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.047670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.047670 (E_RNA) where: Base-Base interactions energy: -228.141 where: short stacking energy: -89.602 Base-Backbone interact. energy: -0.472 local terms energy: -93.435259 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -16.307 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: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -345.693738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.693738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.693738 (E_RNA) where: Base-Base interactions energy: -239.861 where: short stacking energy: -94.129 Base-Backbone interact. energy: -0.051 local terms energy: -105.782140 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -24.905 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: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -278.800202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.800202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.800202 (E_RNA) where: Base-Base interactions energy: -190.916 where: short stacking energy: -90.581 Base-Backbone interact. energy: -0.641 local terms energy: -87.242774 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -253.787186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.787186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.787186 (E_RNA) where: Base-Base interactions energy: -167.308 where: short stacking energy: -83.215 Base-Backbone interact. energy: -0.495 local terms energy: -85.984326 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -238.242652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.242652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.242652 (E_RNA) where: Base-Base interactions energy: -156.896 where: short stacking energy: -79.652 Base-Backbone interact. energy: -0.520 local terms energy: -80.826296 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -155.216913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.216913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.216913 (E_RNA) where: Base-Base interactions energy: -86.258 where: short stacking energy: -55.689 Base-Backbone interact. energy: 0.566 local terms energy: -69.525334 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -107.320008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.320008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.320008 (E_RNA) where: Base-Base interactions energy: -44.281 where: short stacking energy: -30.282 Base-Backbone interact. energy: 0.228 local terms energy: -63.267354 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -11.601 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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -380.040773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.040773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.040773 (E_RNA) where: Base-Base interactions energy: -262.694 where: short stacking energy: -100.230 Base-Backbone interact. energy: -0.098 local terms energy: -117.248530 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -367.758805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.758805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.758805 (E_RNA) where: Base-Base interactions energy: -255.597 where: short stacking energy: -99.276 Base-Backbone interact. energy: 0.031 local terms energy: -112.192804 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -325.473101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.473101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.473101 (E_RNA) where: Base-Base interactions energy: -228.697 where: short stacking energy: -87.415 Base-Backbone interact. energy: 0.912 local terms energy: -97.688044 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -333.807747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.807747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.807747 (E_RNA) where: Base-Base interactions energy: -223.911 where: short stacking energy: -97.721 Base-Backbone interact. energy: -0.315 local terms energy: -109.581470 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -14.127 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: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -332.620841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.620841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.620841 (E_RNA) where: Base-Base interactions energy: -224.128 where: short stacking energy: -93.182 Base-Backbone interact. energy: -0.174 local terms energy: -108.319024 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -15.959 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: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -288.887988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.887988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.887988 (E_RNA) where: Base-Base interactions energy: -189.460 where: short stacking energy: -97.818 Base-Backbone interact. energy: -0.264 local terms energy: -99.164290 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -29.829 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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -286.981364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.981364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.981364 (E_RNA) where: Base-Base interactions energy: -202.039 where: short stacking energy: -80.765 Base-Backbone interact. energy: 0.478 local terms energy: -85.420652 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -237.033499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.033499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.033499 (E_RNA) where: Base-Base interactions energy: -154.186 where: short stacking energy: -68.064 Base-Backbone interact. energy: -0.719 local terms energy: -82.128107 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -135.939401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.939401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.939401 (E_RNA) where: Base-Base interactions energy: -65.143 where: short stacking energy: -38.215 Base-Backbone interact. energy: -1.382 local terms energy: -69.414270 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: 0.883 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: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -117.355807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.355807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.355807 (E_RNA) where: Base-Base interactions energy: -51.759 where: short stacking energy: -32.577 Base-Backbone interact. energy: -0.691 local terms energy: -64.906208 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -1.151 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: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -370.178140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.178140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.178140 (E_RNA) where: Base-Base interactions energy: -258.031 where: short stacking energy: -95.985 Base-Backbone interact. energy: -0.086 local terms energy: -112.061424 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -367.900931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.900931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.900931 (E_RNA) where: Base-Base interactions energy: -259.318 where: short stacking energy: -98.354 Base-Backbone interact. energy: -0.290 local terms energy: -108.292757 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -18.232 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -324.276706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.276706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.276706 (E_RNA) where: Base-Base interactions energy: -233.620 where: short stacking energy: -91.161 Base-Backbone interact. energy: -0.432 local terms energy: -90.224585 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -326.430332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.430332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.430332 (E_RNA) where: Base-Base interactions energy: -221.140 where: short stacking energy: -99.505 Base-Backbone interact. energy: -0.641 local terms energy: -104.648537 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -342.810582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.810582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.810582 (E_RNA) where: Base-Base interactions energy: -230.668 where: short stacking energy: -88.148 Base-Backbone interact. energy: -0.757 local terms energy: -111.385507 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -25.916 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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -301.566493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.566493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.566493 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -74.156 Base-Backbone interact. energy: 0.566 local terms energy: -81.284468 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -6.086 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: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -278.817863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.817863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.817863 (E_RNA) where: Base-Base interactions energy: -176.895 where: short stacking energy: -93.714 Base-Backbone interact. energy: -0.458 local terms energy: -101.465045 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -272.349363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.349363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.349363 (E_RNA) where: Base-Base interactions energy: -178.496 where: short stacking energy: -76.578 Base-Backbone interact. energy: -0.238 local terms energy: -93.616092 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -127.786379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.786379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.786379 (E_RNA) where: Base-Base interactions energy: -54.923 where: short stacking energy: -41.611 Base-Backbone interact. energy: 2.008 local terms energy: -74.871226 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: 0.039 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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -118.912831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.912831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.912831 (E_RNA) where: Base-Base interactions energy: -45.497 where: short stacking energy: -45.497 Base-Backbone interact. energy: -0.087 local terms energy: -73.329003 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -376.071716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.071716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.071716 (E_RNA) where: Base-Base interactions energy: -266.749 where: short stacking energy: -96.049 Base-Backbone interact. energy: -0.671 local terms energy: -108.651697 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -20.059 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -362.372477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.372477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.372477 (E_RNA) where: Base-Base interactions energy: -254.738 where: short stacking energy: -87.930 Base-Backbone interact. energy: 0.172 local terms energy: -107.805979 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -351.382688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.382688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.382688 (E_RNA) where: Base-Base interactions energy: -238.448 where: short stacking energy: -109.914 Base-Backbone interact. energy: 1.240 local terms energy: -114.174916 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -320.421579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.421579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.421579 (E_RNA) where: Base-Base interactions energy: -222.543 where: short stacking energy: -82.679 Base-Backbone interact. energy: -0.512 local terms energy: -97.367017 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -350.082032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.082032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.082032 (E_RNA) where: Base-Base interactions energy: -246.434 where: short stacking energy: -92.467 Base-Backbone interact. energy: -0.138 local terms energy: -103.510015 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -25.241 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -317.197941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.197941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.197941 (E_RNA) where: Base-Base interactions energy: -215.337 where: short stacking energy: -86.450 Base-Backbone interact. energy: -0.274 local terms energy: -101.587576 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -322.068653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.068653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.068653 (E_RNA) where: Base-Base interactions energy: -218.261 where: short stacking energy: -98.807 Base-Backbone interact. energy: -1.587 local terms energy: -102.220403 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -30.413 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: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -261.314720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.314720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.314720 (E_RNA) where: Base-Base interactions energy: -166.764 where: short stacking energy: -88.217 Base-Backbone interact. energy: 1.216 local terms energy: -95.766941 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -116.664794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.664794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.664794 (E_RNA) where: Base-Base interactions energy: -47.316 where: short stacking energy: -29.026 Base-Backbone interact. energy: 0.278 local terms energy: -69.627237 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -0.941 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: 144 Temperature: 1.350000 Total energy: -108.301724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.301724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.301724 (E_RNA) where: Base-Base interactions energy: -36.985 where: short stacking energy: -27.873 Base-Backbone interact. energy: -0.090 local terms energy: -71.226514 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: 1.703 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: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -359.749257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.749257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.749257 (E_RNA) where: Base-Base interactions energy: -257.970 where: short stacking energy: -99.123 Base-Backbone interact. energy: -0.484 local terms energy: -101.294597 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -22.649 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: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -357.011436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.011436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.011436 (E_RNA) where: Base-Base interactions energy: -238.095 where: short stacking energy: -110.533 Base-Backbone interact. energy: -0.041 local terms energy: -118.875142 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -12.968 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: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -361.700879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.700879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.700879 (E_RNA) where: Base-Base interactions energy: -254.185 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.467 local terms energy: -107.048139 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -22.721 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: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -338.003309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.003309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.003309 (E_RNA) where: Base-Base interactions energy: -241.006 where: short stacking energy: -90.401 Base-Backbone interact. energy: -0.737 local terms energy: -96.260779 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -315.568447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.568447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.568447 (E_RNA) where: Base-Base interactions energy: -211.451 where: short stacking energy: -83.151 Base-Backbone interact. energy: 0.431 local terms energy: -104.548642 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -19.743 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: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -326.517383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.517383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.517383 (E_RNA) where: Base-Base interactions energy: -218.295 where: short stacking energy: -100.632 Base-Backbone interact. energy: 0.168 local terms energy: -108.390799 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -297.562088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.562088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.562088 (E_RNA) where: Base-Base interactions energy: -202.964 where: short stacking energy: -83.411 Base-Backbone interact. energy: -0.807 local terms energy: -93.791022 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -16.603 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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -259.665180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.665180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.665180 (E_RNA) where: Base-Base interactions energy: -164.374 where: short stacking energy: -72.620 Base-Backbone interact. energy: -0.306 local terms energy: -94.985920 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -128.346869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.346869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.346869 (E_RNA) where: Base-Base interactions energy: -57.476 where: short stacking energy: -44.800 Base-Backbone interact. energy: -0.395 local terms energy: -70.475831 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -10.861 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: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -117.820078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.820078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.820078 (E_RNA) where: Base-Base interactions energy: -51.725 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.306 local terms energy: -65.789081 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -368.464832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.464832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.464832 (E_RNA) where: Base-Base interactions energy: -261.120 where: short stacking energy: -95.894 Base-Backbone interact. energy: -0.660 local terms energy: -106.685491 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -351.243827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.243827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.243827 (E_RNA) where: Base-Base interactions energy: -234.588 where: short stacking energy: -112.248 Base-Backbone interact. energy: -0.897 local terms energy: -115.759560 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -362.952759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.952759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.952759 (E_RNA) where: Base-Base interactions energy: -256.124 where: short stacking energy: -103.965 Base-Backbone interact. energy: -0.162 local terms energy: -106.666433 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.269 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -347.076413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.076413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.076413 (E_RNA) where: Base-Base interactions energy: -242.520 where: short stacking energy: -88.928 Base-Backbone interact. energy: -0.155 local terms energy: -104.401618 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -331.864205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.864205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.864205 (E_RNA) where: Base-Base interactions energy: -226.978 where: short stacking energy: -105.331 Base-Backbone interact. energy: 0.033 local terms energy: -104.918986 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -302.894303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.894303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.894303 (E_RNA) where: Base-Base interactions energy: -207.315 where: short stacking energy: -80.497 Base-Backbone interact. energy: 2.175 local terms energy: -97.754594 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -298.710674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.710674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.710674 (E_RNA) where: Base-Base interactions energy: -202.891 where: short stacking energy: -90.808 Base-Backbone interact. energy: -0.353 local terms energy: -95.466322 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -264.282559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.282559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.282559 (E_RNA) where: Base-Base interactions energy: -165.798 where: short stacking energy: -88.998 Base-Backbone interact. energy: -0.409 local terms energy: -98.075291 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -21.454 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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -141.889349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.889349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.889349 (E_RNA) where: Base-Base interactions energy: -75.976 where: short stacking energy: -51.281 Base-Backbone interact. energy: -0.014 local terms energy: -65.899535 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -4.413 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: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -169.955401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.955401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.955401 (E_RNA) where: Base-Base interactions energy: -92.090 where: short stacking energy: -55.933 Base-Backbone interact. energy: 0.293 local terms energy: -78.158106 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -368.972147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.972147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.972147 (E_RNA) where: Base-Base interactions energy: -258.668 where: short stacking energy: -93.434 Base-Backbone interact. energy: -0.591 local terms energy: -109.712895 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -17.263 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: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -373.115105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.115105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.115105 (E_RNA) where: Base-Base interactions energy: -258.600 where: short stacking energy: -100.689 Base-Backbone interact. energy: -0.462 local terms energy: -114.052812 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -343.563173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.563173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.563173 (E_RNA) where: Base-Base interactions energy: -231.514 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.974 local terms energy: -111.075179 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -330.761520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.761520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.761520 (E_RNA) where: Base-Base interactions energy: -231.482 where: short stacking energy: -94.259 Base-Backbone interact. energy: -0.105 local terms energy: -99.174462 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -325.582211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.582211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.582211 (E_RNA) where: Base-Base interactions energy: -221.090 where: short stacking energy: -100.942 Base-Backbone interact. energy: -0.150 local terms energy: -104.341608 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -304.373538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.373538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.373538 (E_RNA) where: Base-Base interactions energy: -210.259 where: short stacking energy: -81.478 Base-Backbone interact. energy: -0.842 local terms energy: -93.272651 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -315.093430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.093430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.093430 (E_RNA) where: Base-Base interactions energy: -223.046 where: short stacking energy: -96.631 Base-Backbone interact. energy: 0.128 local terms energy: -92.174971 where: bonds (distance) C4'-P energy: -11.239 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -264.977869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.977869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.977869 (E_RNA) where: Base-Base interactions energy: -163.942 where: short stacking energy: -88.995 Base-Backbone interact. energy: 0.198 local terms energy: -101.234358 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -190.865817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.865817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.865817 (E_RNA) where: Base-Base interactions energy: -117.688 where: short stacking energy: -63.319 Base-Backbone interact. energy: -1.030 local terms energy: -72.147859 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -153.689529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.689529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.689529 (E_RNA) where: Base-Base interactions energy: -91.731 where: short stacking energy: -51.806 Base-Backbone interact. energy: 0.016 local terms energy: -61.974190 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -386.979754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.979754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.979754 (E_RNA) where: Base-Base interactions energy: -269.982 where: short stacking energy: -108.450 Base-Backbone interact. energy: -0.318 local terms energy: -116.678925 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -26.530 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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -364.930501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.930501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.930501 (E_RNA) where: Base-Base interactions energy: -257.914 where: short stacking energy: -99.154 Base-Backbone interact. energy: -1.769 local terms energy: -105.246889 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -24.774 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: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -345.325376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.325376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.325376 (E_RNA) where: Base-Base interactions energy: -250.721 where: short stacking energy: -96.935 Base-Backbone interact. energy: -0.127 local terms energy: -94.477568 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -336.067953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.067953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.067953 (E_RNA) where: Base-Base interactions energy: -227.408 where: short stacking energy: -99.506 Base-Backbone interact. energy: -0.099 local terms energy: -108.561128 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -309.187340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.187340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.187340 (E_RNA) where: Base-Base interactions energy: -217.597 where: short stacking energy: -80.684 Base-Backbone interact. energy: 4.345 local terms energy: -95.934639 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -17.566 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: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -323.992826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.992826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.992826 (E_RNA) where: Base-Base interactions energy: -211.969 where: short stacking energy: -93.951 Base-Backbone interact. energy: -0.449 local terms energy: -111.574989 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -13.244 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: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -315.158276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.158276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.158276 (E_RNA) where: Base-Base interactions energy: -220.969 where: short stacking energy: -86.484 Base-Backbone interact. energy: 0.112 local terms energy: -94.301719 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -253.790497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.790497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.790497 (E_RNA) where: Base-Base interactions energy: -162.712 where: short stacking energy: -78.159 Base-Backbone interact. energy: -0.856 local terms energy: -90.222592 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -126.491796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.491796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.491796 (E_RNA) where: Base-Base interactions energy: -54.745 where: short stacking energy: -45.508 Base-Backbone interact. energy: -0.287 local terms energy: -71.459802 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -161.401009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.401009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.401009 (E_RNA) where: Base-Base interactions energy: -89.908 where: short stacking energy: -51.963 Base-Backbone interact. energy: -0.766 local terms energy: -70.727116 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -8.262 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: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -375.876359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.876359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.876359 (E_RNA) where: Base-Base interactions energy: -270.061 where: short stacking energy: -104.466 Base-Backbone interact. energy: -0.006 local terms energy: -105.809731 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -15.939 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: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -365.198906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.198906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.198906 (E_RNA) where: Base-Base interactions energy: -252.146 where: short stacking energy: -93.918 Base-Backbone interact. energy: -3.068 local terms energy: -109.984559 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -355.292461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.292461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.292461 (E_RNA) where: Base-Base interactions energy: -243.547 where: short stacking energy: -91.133 Base-Backbone interact. energy: -0.293 local terms energy: -111.452654 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -329.590273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.590273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.590273 (E_RNA) where: Base-Base interactions energy: -220.597 where: short stacking energy: -101.895 Base-Backbone interact. energy: -0.623 local terms energy: -108.370416 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -16.258 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: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -295.404339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.404339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.404339 (E_RNA) where: Base-Base interactions energy: -210.414 where: short stacking energy: -83.051 Base-Backbone interact. energy: -0.535 local terms energy: -84.455366 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -322.292742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.292742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.292742 (E_RNA) where: Base-Base interactions energy: -220.685 where: short stacking energy: -79.010 Base-Backbone interact. energy: -0.393 local terms energy: -101.215034 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -310.952814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.952814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.952814 (E_RNA) where: Base-Base interactions energy: -213.031 where: short stacking energy: -85.160 Base-Backbone interact. energy: -0.175 local terms energy: -97.746784 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -217.476837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.476837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.476837 (E_RNA) where: Base-Base interactions energy: -129.142 where: short stacking energy: -62.121 Base-Backbone interact. energy: -0.789 local terms energy: -87.545978 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -11.199 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: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -125.823967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.823967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.823967 (E_RNA) where: Base-Base interactions energy: -57.431 where: short stacking energy: -42.973 Base-Backbone interact. energy: -0.346 local terms energy: -68.047096 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -6.109 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: 149 Temperature: 1.350000 Total energy: -131.294790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.294790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.294790 (E_RNA) where: Base-Base interactions energy: -49.388 where: short stacking energy: -45.948 Base-Backbone interact. energy: -0.497 local terms energy: -81.410027 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -9.333 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -374.067877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.067877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.067877 (E_RNA) where: Base-Base interactions energy: -264.521 where: short stacking energy: -104.921 Base-Backbone interact. energy: -0.397 local terms energy: -109.149678 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -372.608689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.608689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.608689 (E_RNA) where: Base-Base interactions energy: -256.382 where: short stacking energy: -98.978 Base-Backbone interact. energy: -0.079 local terms energy: -116.147629 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -331.237635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.237635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.237635 (E_RNA) where: Base-Base interactions energy: -226.348 where: short stacking energy: -92.747 Base-Backbone interact. energy: -0.243 local terms energy: -104.646409 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -346.729473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.729473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.729473 (E_RNA) where: Base-Base interactions energy: -236.280 where: short stacking energy: -90.475 Base-Backbone interact. energy: 0.327 local terms energy: -110.776256 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -320.271802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.271802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.271802 (E_RNA) where: Base-Base interactions energy: -207.503 where: short stacking energy: -82.989 Base-Backbone interact. energy: -0.232 local terms energy: -112.537462 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -26.573 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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -315.357436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.357436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.357436 (E_RNA) where: Base-Base interactions energy: -229.340 where: short stacking energy: -85.267 Base-Backbone interact. energy: -0.489 local terms energy: -85.528258 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -16.919 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: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -324.026549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.026549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.026549 (E_RNA) where: Base-Base interactions energy: -231.195 where: short stacking energy: -105.146 Base-Backbone interact. energy: -1.554 local terms energy: -91.277330 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -214.683258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.683258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.683258 (E_RNA) where: Base-Base interactions energy: -134.682 where: short stacking energy: -78.368 Base-Backbone interact. energy: -0.374 local terms energy: -79.627363 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -138.232269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.232269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.232269 (E_RNA) where: Base-Base interactions energy: -74.526 where: short stacking energy: -54.575 Base-Backbone interact. energy: 1.354 local terms energy: -65.059815 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -114.315199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.315199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.315199 (E_RNA) where: Base-Base interactions energy: -57.309 where: short stacking energy: -43.097 Base-Backbone interact. energy: -0.401 local terms energy: -56.605448 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -0.293 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -372.566621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.566621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.566621 (E_RNA) where: Base-Base interactions energy: -267.647 where: short stacking energy: -95.319 Base-Backbone interact. energy: -0.484 local terms energy: -104.436025 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -12.542 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: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -364.522225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.522225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.522225 (E_RNA) where: Base-Base interactions energy: -257.640 where: short stacking energy: -95.774 Base-Backbone interact. energy: -0.225 local terms energy: -106.656428 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -25.563 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: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -328.221629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.221629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.221629 (E_RNA) where: Base-Base interactions energy: -224.988 where: short stacking energy: -90.351 Base-Backbone interact. energy: -0.248 local terms energy: -102.985541 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -347.789606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.789606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.789606 (E_RNA) where: Base-Base interactions energy: -245.630 where: short stacking energy: -96.677 Base-Backbone interact. energy: -0.143 local terms energy: -102.016061 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -341.154246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.154246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.154246 (E_RNA) where: Base-Base interactions energy: -241.048 where: short stacking energy: -97.063 Base-Backbone interact. energy: -0.094 local terms energy: -100.012941 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -334.051368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.051368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.051368 (E_RNA) where: Base-Base interactions energy: -225.328 where: short stacking energy: -104.554 Base-Backbone interact. energy: -0.055 local terms energy: -108.668434 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -293.426231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.426231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.426231 (E_RNA) where: Base-Base interactions energy: -205.072 where: short stacking energy: -79.627 Base-Backbone interact. energy: -0.393 local terms energy: -87.960475 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -178.960445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.960445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.960445 (E_RNA) where: Base-Base interactions energy: -88.293 where: short stacking energy: -61.755 Base-Backbone interact. energy: -0.202 local terms energy: -90.465727 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -141.301490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.301490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.301490 (E_RNA) where: Base-Base interactions energy: -67.099 where: short stacking energy: -36.534 Base-Backbone interact. energy: -0.654 local terms energy: -73.547929 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: 6.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -140.494069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.494069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.494069 (E_RNA) where: Base-Base interactions energy: -75.413 where: short stacking energy: -23.247 Base-Backbone interact. energy: 1.537 local terms energy: -66.618033 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: 3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -378.558344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.558344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.558344 (E_RNA) where: Base-Base interactions energy: -257.111 where: short stacking energy: -99.981 Base-Backbone interact. energy: -0.154 local terms energy: -121.292743 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -366.237445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.237445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.237445 (E_RNA) where: Base-Base interactions energy: -265.101 where: short stacking energy: -93.280 Base-Backbone interact. energy: -0.492 local terms energy: -100.644590 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -348.967274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.967274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.967274 (E_RNA) where: Base-Base interactions energy: -241.823 where: short stacking energy: -90.404 Base-Backbone interact. energy: -0.759 local terms energy: -106.384950 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -21.008 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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -323.935265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.935265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.935265 (E_RNA) where: Base-Base interactions energy: -213.766 where: short stacking energy: -90.537 Base-Backbone interact. energy: -0.463 local terms energy: -109.705567 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -337.253956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.253956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.253956 (E_RNA) where: Base-Base interactions energy: -240.981 where: short stacking energy: -94.214 Base-Backbone interact. energy: -0.085 local terms energy: -96.187959 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -338.178270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.178270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.178270 (E_RNA) where: Base-Base interactions energy: -228.141 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.237 local terms energy: -109.800739 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -277.191235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.191235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.191235 (E_RNA) where: Base-Base interactions energy: -182.562 where: short stacking energy: -70.777 Base-Backbone interact. energy: -0.198 local terms energy: -94.431393 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -18.237 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: 152 Temperature: 1.250000 Total energy: -229.223852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.223852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.223852 (E_RNA) where: Base-Base interactions energy: -145.567 where: short stacking energy: -58.678 Base-Backbone interact. energy: -0.184 local terms energy: -83.472639 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -16.717 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: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -122.477504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.477504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.477504 (E_RNA) where: Base-Base interactions energy: -46.847 where: short stacking energy: -41.061 Base-Backbone interact. energy: -0.386 local terms energy: -75.244601 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -16.768 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: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -112.965507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.965507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.965507 (E_RNA) where: Base-Base interactions energy: -53.432 where: short stacking energy: -40.597 Base-Backbone interact. energy: -0.348 local terms energy: -59.185189 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -8.099 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -371.167696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.167696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.167696 (E_RNA) where: Base-Base interactions energy: -266.720 where: short stacking energy: -99.627 Base-Backbone interact. energy: -0.290 local terms energy: -104.157878 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -361.338966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.338966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.338966 (E_RNA) where: Base-Base interactions energy: -254.854 where: short stacking energy: -102.488 Base-Backbone interact. energy: -0.224 local terms energy: -106.261321 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -15.911 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -364.810381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.810381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.810381 (E_RNA) where: Base-Base interactions energy: -265.980 where: short stacking energy: -87.171 Base-Backbone interact. energy: 1.121 local terms energy: -99.950989 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -17.706 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: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -345.593822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.593822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.593822 (E_RNA) where: Base-Base interactions energy: -239.116 where: short stacking energy: -97.015 Base-Backbone interact. energy: -0.201 local terms energy: -106.277128 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -14.916 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: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -320.645730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.645730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.645730 (E_RNA) where: Base-Base interactions energy: -214.080 where: short stacking energy: -98.275 Base-Backbone interact. energy: 0.469 local terms energy: -107.034693 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -318.071001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.071001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.071001 (E_RNA) where: Base-Base interactions energy: -222.508 where: short stacking energy: -86.351 Base-Backbone interact. energy: 0.525 local terms energy: -96.087229 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -14.061 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: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -307.833317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.833317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.833317 (E_RNA) where: Base-Base interactions energy: -209.151 where: short stacking energy: -90.163 Base-Backbone interact. energy: -0.435 local terms energy: -98.247620 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -242.087525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.087525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.087525 (E_RNA) where: Base-Base interactions energy: -148.546 where: short stacking energy: -70.132 Base-Backbone interact. energy: -0.097 local terms energy: -93.444239 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -13.247 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: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -133.169505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.169505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.169505 (E_RNA) where: Base-Base interactions energy: -45.010 where: short stacking energy: -46.610 Base-Backbone interact. energy: -0.164 local terms energy: -87.995468 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -13.159 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -125.506516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.506516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.506516 (E_RNA) where: Base-Base interactions energy: -57.544 where: short stacking energy: -36.149 Base-Backbone interact. energy: 1.279 local terms energy: -69.240929 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -2.593 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: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -379.290833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.290833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.290833 (E_RNA) where: Base-Base interactions energy: -270.036 where: short stacking energy: -109.129 Base-Backbone interact. energy: -0.397 local terms energy: -108.857641 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -360.576873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.576873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.576873 (E_RNA) where: Base-Base interactions energy: -251.053 where: short stacking energy: -105.498 Base-Backbone interact. energy: -0.335 local terms energy: -109.188179 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -346.531043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.531043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.531043 (E_RNA) where: Base-Base interactions energy: -237.461 where: short stacking energy: -93.001 Base-Backbone interact. energy: -0.134 local terms energy: -108.935848 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -11.812 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -346.912123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.912123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.912123 (E_RNA) where: Base-Base interactions energy: -246.272 where: short stacking energy: -81.814 Base-Backbone interact. energy: -0.498 local terms energy: -100.142238 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -317.649636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.649636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.649636 (E_RNA) where: Base-Base interactions energy: -213.338 where: short stacking energy: -89.221 Base-Backbone interact. energy: -0.377 local terms energy: -103.934262 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -14.530 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: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -320.945704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.945704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.945704 (E_RNA) where: Base-Base interactions energy: -225.000 where: short stacking energy: -86.303 Base-Backbone interact. energy: -0.695 local terms energy: -95.251187 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -9.680 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: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -314.566424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.566424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.566424 (E_RNA) where: Base-Base interactions energy: -207.263 where: short stacking energy: -88.443 Base-Backbone interact. energy: -0.735 local terms energy: -106.568601 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -26.543 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: 154 Temperature: 1.250000 Total energy: -210.398296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.398296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.398296 (E_RNA) where: Base-Base interactions energy: -140.979 where: short stacking energy: -69.830 Base-Backbone interact. energy: -0.450 local terms energy: -68.969155 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -118.462583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.462583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.462583 (E_RNA) where: Base-Base interactions energy: -42.282 where: short stacking energy: -42.282 Base-Backbone interact. energy: 0.290 local terms energy: -76.470523 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -9.402 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: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -119.891773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.891773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.891773 (E_RNA) where: Base-Base interactions energy: -50.038 where: short stacking energy: -47.741 Base-Backbone interact. energy: -0.280 local terms energy: -69.573946 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -6.659 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: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -378.624606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.624606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.624606 (E_RNA) where: Base-Base interactions energy: -260.778 where: short stacking energy: -98.649 Base-Backbone interact. energy: -0.211 local terms energy: -117.634902 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -17.341 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: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -355.781223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.781223 (E_RNA) where: Base-Base interactions energy: -243.513 where: short stacking energy: -98.715 Base-Backbone interact. energy: -0.750 local terms energy: -111.517622 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -16.619 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: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -352.078592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.078592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.078592 (E_RNA) where: Base-Base interactions energy: -242.592 where: short stacking energy: -101.083 Base-Backbone interact. energy: -0.078 local terms energy: -109.408420 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -23.396 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: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -330.303285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.303285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.303285 (E_RNA) where: Base-Base interactions energy: -224.307 where: short stacking energy: -93.990 Base-Backbone interact. energy: -0.291 local terms energy: -105.705742 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -352.372541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.372541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.372541 (E_RNA) where: Base-Base interactions energy: -257.338 where: short stacking energy: -99.560 Base-Backbone interact. energy: -0.176 local terms energy: -94.857765 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -320.889132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.889132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.889132 (E_RNA) where: Base-Base interactions energy: -217.496 where: short stacking energy: -82.890 Base-Backbone interact. energy: 1.185 local terms energy: -104.577549 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -18.055 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: 155 Temperature: 1.200000 Total energy: -302.415458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.415458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.415458 (E_RNA) where: Base-Base interactions energy: -218.859 where: short stacking energy: -79.679 Base-Backbone interact. energy: -0.131 local terms energy: -83.425359 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -14.057 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: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -275.176772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.176772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.176772 (E_RNA) where: Base-Base interactions energy: -183.806 where: short stacking energy: -83.016 Base-Backbone interact. energy: -0.506 local terms energy: -90.864758 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -11.474 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -125.771709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.771709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.771709 (E_RNA) where: Base-Base interactions energy: -50.183 where: short stacking energy: -50.183 Base-Backbone interact. energy: -0.337 local terms energy: -75.251938 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -121.557107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.557107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.557107 (E_RNA) where: Base-Base interactions energy: -56.007 where: short stacking energy: -41.905 Base-Backbone interact. energy: -0.786 local terms energy: -64.764687 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -375.694744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.694744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.694744 (E_RNA) where: Base-Base interactions energy: -262.449 where: short stacking energy: -101.688 Base-Backbone interact. energy: -0.991 local terms energy: -112.255142 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -360.954369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.954369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.954369 (E_RNA) where: Base-Base interactions energy: -244.445 where: short stacking energy: -99.876 Base-Backbone interact. energy: 1.927 local terms energy: -118.435739 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -13.829 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -355.670913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.670913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.670913 (E_RNA) where: Base-Base interactions energy: -249.283 where: short stacking energy: -107.740 Base-Backbone interact. energy: -0.457 local terms energy: -105.930993 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -328.851527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.851527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.851527 (E_RNA) where: Base-Base interactions energy: -223.664 where: short stacking energy: -99.254 Base-Backbone interact. energy: 0.246 local terms energy: -105.433465 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -349.543156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.543156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.543156 (E_RNA) where: Base-Base interactions energy: -250.146 where: short stacking energy: -90.260 Base-Backbone interact. energy: -0.286 local terms energy: -99.110704 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -12.314 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -316.034297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.034297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.034297 (E_RNA) where: Base-Base interactions energy: -214.692 where: short stacking energy: -93.218 Base-Backbone interact. energy: -1.252 local terms energy: -100.090345 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -299.632531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.632531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.632531 (E_RNA) where: Base-Base interactions energy: -205.110 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.377 local terms energy: -94.144787 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -260.861927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.861927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.861927 (E_RNA) where: Base-Base interactions energy: -177.171 where: short stacking energy: -85.870 Base-Backbone interact. energy: -0.830 local terms energy: -82.860424 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -132.092757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.092757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.092757 (E_RNA) where: Base-Base interactions energy: -52.561 where: short stacking energy: -45.540 Base-Backbone interact. energy: -0.109 local terms energy: -79.422575 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -113.569927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.569927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.569927 (E_RNA) where: Base-Base interactions energy: -35.949 where: short stacking energy: -28.665 Base-Backbone interact. energy: -0.142 local terms energy: -77.478521 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -377.573183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.573183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.573183 (E_RNA) where: Base-Base interactions energy: -261.139 where: short stacking energy: -107.058 Base-Backbone interact. energy: -0.057 local terms energy: -116.377571 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -345.999163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.999163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.999163 (E_RNA) where: Base-Base interactions energy: -240.630 where: short stacking energy: -96.432 Base-Backbone interact. energy: -0.213 local terms energy: -105.156682 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -355.579872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.579872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.579872 (E_RNA) where: Base-Base interactions energy: -236.665 where: short stacking energy: -93.573 Base-Backbone interact. energy: -0.738 local terms energy: -118.176987 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -16.571 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: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -354.923172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.923172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.923172 (E_RNA) where: Base-Base interactions energy: -249.755 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.980 local terms energy: -104.187765 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -20.396 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: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -335.977454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.977454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.977454 (E_RNA) where: Base-Base interactions energy: -224.969 where: short stacking energy: -103.572 Base-Backbone interact. energy: -0.369 local terms energy: -110.640135 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -301.001033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.001033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.001033 (E_RNA) where: Base-Base interactions energy: -214.451 where: short stacking energy: -79.269 Base-Backbone interact. energy: -0.661 local terms energy: -85.888412 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -12.069 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -318.012131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.012131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.012131 (E_RNA) where: Base-Base interactions energy: -218.508 where: short stacking energy: -89.535 Base-Backbone interact. energy: -0.199 local terms energy: -99.304711 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -286.489340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.489340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.489340 (E_RNA) where: Base-Base interactions energy: -183.126 where: short stacking energy: -92.505 Base-Backbone interact. energy: -0.396 local terms energy: -102.967867 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -127.561354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.561354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.561354 (E_RNA) where: Base-Base interactions energy: -44.771 where: short stacking energy: -37.840 Base-Backbone interact. energy: 0.019 local terms energy: -82.809461 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -124.828565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.828565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.828565 (E_RNA) where: Base-Base interactions energy: -52.321 where: short stacking energy: -52.421 Base-Backbone interact. energy: -0.056 local terms energy: -72.451721 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -377.869605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.869605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.869605 (E_RNA) where: Base-Base interactions energy: -258.806 where: short stacking energy: -99.753 Base-Backbone interact. energy: -0.434 local terms energy: -118.629215 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -355.362025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.362025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.362025 (E_RNA) where: Base-Base interactions energy: -242.259 where: short stacking energy: -93.260 Base-Backbone interact. energy: -0.782 local terms energy: -112.320893 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -22.878 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: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -361.389714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.389714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.389714 (E_RNA) where: Base-Base interactions energy: -250.848 where: short stacking energy: -98.443 Base-Backbone interact. energy: -1.015 local terms energy: -109.527238 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -336.578217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.578217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.578217 (E_RNA) where: Base-Base interactions energy: -239.437 where: short stacking energy: -94.099 Base-Backbone interact. energy: -0.467 local terms energy: -96.673924 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -329.888967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.888967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.888967 (E_RNA) where: Base-Base interactions energy: -223.932 where: short stacking energy: -97.796 Base-Backbone interact. energy: 0.073 local terms energy: -106.030401 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -288.192439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.192439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.192439 (E_RNA) where: Base-Base interactions energy: -203.533 where: short stacking energy: -82.506 Base-Backbone interact. energy: -0.313 local terms energy: -84.346667 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -21.630 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: 158 Temperature: 1.200000 Total energy: -312.245471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.245471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.245471 (E_RNA) where: Base-Base interactions energy: -217.310 where: short stacking energy: -96.026 Base-Backbone interact. energy: -0.054 local terms energy: -94.881809 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -14.082 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: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -267.911230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.911230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.911230 (E_RNA) where: Base-Base interactions energy: -183.476 where: short stacking energy: -90.180 Base-Backbone interact. energy: -0.064 local terms energy: -84.370588 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -117.362473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.362473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.362473 (E_RNA) where: Base-Base interactions energy: -48.196 where: short stacking energy: -40.497 Base-Backbone interact. energy: -0.339 local terms energy: -68.827273 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -122.128947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.128947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.128947 (E_RNA) where: Base-Base interactions energy: -47.723 where: short stacking energy: -29.390 Base-Backbone interact. energy: -0.674 local terms energy: -73.732406 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -385.292253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.292253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.292253 (E_RNA) where: Base-Base interactions energy: -260.972 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.543 local terms energy: -123.776919 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -349.167323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.167323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.167323 (E_RNA) where: Base-Base interactions energy: -244.646 where: short stacking energy: -100.017 Base-Backbone interact. energy: -0.275 local terms energy: -104.245814 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -15.050 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: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -358.092713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.092713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.092713 (E_RNA) where: Base-Base interactions energy: -246.168 where: short stacking energy: -96.291 Base-Backbone interact. energy: -1.155 local terms energy: -110.769702 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -329.027937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.027937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.027937 (E_RNA) where: Base-Base interactions energy: -222.754 where: short stacking energy: -99.451 Base-Backbone interact. energy: 1.081 local terms energy: -107.354493 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -351.466461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.466461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.466461 (E_RNA) where: Base-Base interactions energy: -241.696 where: short stacking energy: -96.111 Base-Backbone interact. energy: 0.290 local terms energy: -110.060986 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -314.526514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.526514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.526514 (E_RNA) where: Base-Base interactions energy: -208.991 where: short stacking energy: -89.356 Base-Backbone interact. energy: -0.285 local terms energy: -105.249680 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -276.212988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.212988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.212988 (E_RNA) where: Base-Base interactions energy: -183.163 where: short stacking energy: -78.587 Base-Backbone interact. energy: -0.014 local terms energy: -93.036567 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -271.049606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.049606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.049606 (E_RNA) where: Base-Base interactions energy: -172.650 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.070 local terms energy: -98.330065 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -3.648 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -155.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.491181 (E_RNA) where: Base-Base interactions energy: -84.070 where: short stacking energy: -53.025 Base-Backbone interact. energy: -0.224 local terms energy: -71.197152 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -134.444645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.444645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.444645 (E_RNA) where: Base-Base interactions energy: -74.489 where: short stacking energy: -42.080 Base-Backbone interact. energy: -0.370 local terms energy: -59.584987 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -377.254535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.254535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.254535 (E_RNA) where: Base-Base interactions energy: -258.555 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.404 local terms energy: -118.295514 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -356.243545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.243545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.243545 (E_RNA) where: Base-Base interactions energy: -242.687 where: short stacking energy: -103.928 Base-Backbone interact. energy: -0.585 local terms energy: -112.971675 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -20.060 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: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -342.103479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.103479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.103479 (E_RNA) where: Base-Base interactions energy: -228.492 where: short stacking energy: -93.797 Base-Backbone interact. energy: -0.079 local terms energy: -113.532611 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -341.100746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.100746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.100746 (E_RNA) where: Base-Base interactions energy: -232.790 where: short stacking energy: -90.102 Base-Backbone interact. energy: -0.938 local terms energy: -107.373694 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -21.791 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -332.477150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.477150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.477150 (E_RNA) where: Base-Base interactions energy: -227.545 where: short stacking energy: -92.273 Base-Backbone interact. energy: 1.824 local terms energy: -106.756179 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -16.152 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: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -320.426234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.426234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.426234 (E_RNA) where: Base-Base interactions energy: -220.281 where: short stacking energy: -94.360 Base-Backbone interact. energy: -0.187 local terms energy: -99.957772 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -280.243339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.243339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.243339 (E_RNA) where: Base-Base interactions energy: -193.346 where: short stacking energy: -79.599 Base-Backbone interact. energy: -0.418 local terms energy: -86.479880 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -15.364 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: 160 Temperature: 1.250000 Total energy: -244.240680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.240680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.240680 (E_RNA) where: Base-Base interactions energy: -164.929 where: short stacking energy: -69.486 Base-Backbone interact. energy: -1.128 local terms energy: -78.183339 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -9.964 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: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -142.208836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.208836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.208836 (E_RNA) where: Base-Base interactions energy: -66.701 where: short stacking energy: -45.710 Base-Backbone interact. energy: -0.199 local terms energy: -75.308859 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -125.881904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.881904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.881904 (E_RNA) where: Base-Base interactions energy: -56.047 where: short stacking energy: -39.586 Base-Backbone interact. energy: -0.228 local terms energy: -69.607426 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -380.297951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.297951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.297951 (E_RNA) where: Base-Base interactions energy: -263.026 where: short stacking energy: -105.275 Base-Backbone interact. energy: -0.291 local terms energy: -116.981007 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -368.393470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.393470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.393470 (E_RNA) where: Base-Base interactions energy: -250.176 where: short stacking energy: -107.130 Base-Backbone interact. energy: -0.755 local terms energy: -117.462977 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -346.765169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.765169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.765169 (E_RNA) where: Base-Base interactions energy: -234.976 where: short stacking energy: -116.699 Base-Backbone interact. energy: -0.553 local terms energy: -111.236394 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -341.342065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.342065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.342065 (E_RNA) where: Base-Base interactions energy: -239.658 where: short stacking energy: -101.608 Base-Backbone interact. energy: -0.023 local terms energy: -101.660930 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -341.323396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.323396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.323396 (E_RNA) where: Base-Base interactions energy: -239.370 where: short stacking energy: -98.120 Base-Backbone interact. energy: -0.826 local terms energy: -101.128170 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -324.417833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.417833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.417833 (E_RNA) where: Base-Base interactions energy: -222.371 where: short stacking energy: -97.486 Base-Backbone interact. energy: 0.250 local terms energy: -102.296947 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -282.612354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.612354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.612354 (E_RNA) where: Base-Base interactions energy: -184.040 where: short stacking energy: -77.472 Base-Backbone interact. energy: -0.222 local terms energy: -98.351053 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -266.667313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.667313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.667313 (E_RNA) where: Base-Base interactions energy: -176.241 where: short stacking energy: -80.592 Base-Backbone interact. energy: -0.076 local terms energy: -90.349897 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -22.090 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: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -119.350195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.350195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.350195 (E_RNA) where: Base-Base interactions energy: -51.876 where: short stacking energy: -45.755 Base-Backbone interact. energy: -0.056 local terms energy: -67.419036 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -5.571 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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -108.643356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.643356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.643356 (E_RNA) where: Base-Base interactions energy: -45.148 where: short stacking energy: -34.234 Base-Backbone interact. energy: -0.609 local terms energy: -62.887165 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -378.631436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.631436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.631436 (E_RNA) where: Base-Base interactions energy: -263.463 where: short stacking energy: -105.811 Base-Backbone interact. energy: 0.076 local terms energy: -115.244776 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -367.798928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.798928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.798928 (E_RNA) where: Base-Base interactions energy: -257.896 where: short stacking energy: -102.016 Base-Backbone interact. energy: -0.028 local terms energy: -109.874960 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -17.164 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: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -336.373273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.373273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.373273 (E_RNA) where: Base-Base interactions energy: -234.039 where: short stacking energy: -89.768 Base-Backbone interact. energy: -0.277 local terms energy: -102.057491 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -331.600486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.600486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.600486 (E_RNA) where: Base-Base interactions energy: -227.196 where: short stacking energy: -102.757 Base-Backbone interact. energy: -0.251 local terms energy: -104.152908 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -326.443039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.443039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.443039 (E_RNA) where: Base-Base interactions energy: -218.680 where: short stacking energy: -101.627 Base-Backbone interact. energy: -2.058 local terms energy: -105.704520 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -332.067833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.067833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.067833 (E_RNA) where: Base-Base interactions energy: -238.919 where: short stacking energy: -96.056 Base-Backbone interact. energy: -0.821 local terms energy: -92.327764 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -263.010591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.010591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.010591 (E_RNA) where: Base-Base interactions energy: -172.102 where: short stacking energy: -76.483 Base-Backbone interact. energy: -0.284 local terms energy: -90.624120 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -262.790121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.790121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.790121 (E_RNA) where: Base-Base interactions energy: -176.487 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.649 local terms energy: -85.654240 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -122.638723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.638723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.638723 (E_RNA) where: Base-Base interactions energy: -47.481 where: short stacking energy: -44.143 Base-Backbone interact. energy: 0.946 local terms energy: -76.103628 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -114.040808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.040808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.040808 (E_RNA) where: Base-Base interactions energy: -45.233 where: short stacking energy: -45.233 Base-Backbone interact. energy: -0.331 local terms energy: -68.476102 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -4.151 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: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -386.274857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.274857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.274857 (E_RNA) where: Base-Base interactions energy: -273.860 where: short stacking energy: -105.520 Base-Backbone interact. energy: -0.026 local terms energy: -112.388594 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -368.790466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.790466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.790466 (E_RNA) where: Base-Base interactions energy: -254.597 where: short stacking energy: -99.317 Base-Backbone interact. energy: -1.197 local terms energy: -112.996796 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -14.589 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -341.665570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.665570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.665570 (E_RNA) where: Base-Base interactions energy: -244.962 where: short stacking energy: -91.900 Base-Backbone interact. energy: 1.980 local terms energy: -98.683767 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -19.192 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: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -337.639918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.639918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.639918 (E_RNA) where: Base-Base interactions energy: -229.861 where: short stacking energy: -96.740 Base-Backbone interact. energy: -0.440 local terms energy: -107.338738 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -322.317929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.317929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.317929 (E_RNA) where: Base-Base interactions energy: -223.457 where: short stacking energy: -99.764 Base-Backbone interact. energy: -0.073 local terms energy: -98.788041 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -15.891 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: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -338.484826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.484826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.484826 (E_RNA) where: Base-Base interactions energy: -229.118 where: short stacking energy: -85.215 Base-Backbone interact. energy: -0.280 local terms energy: -109.086404 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -17.260 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: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -292.737006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.737006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.737006 (E_RNA) where: Base-Base interactions energy: -188.733 where: short stacking energy: -93.325 Base-Backbone interact. energy: -0.329 local terms energy: -103.674592 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -20.758 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: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -265.929607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.929607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.929607 (E_RNA) where: Base-Base interactions energy: -177.362 where: short stacking energy: -71.023 Base-Backbone interact. energy: -0.296 local terms energy: -88.272374 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -16.723 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: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -123.019609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.019609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.019609 (E_RNA) where: Base-Base interactions energy: -51.880 where: short stacking energy: -44.363 Base-Backbone interact. energy: -0.170 local terms energy: -70.969811 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -128.141389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.141389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.141389 (E_RNA) where: Base-Base interactions energy: -55.045 where: short stacking energy: -43.861 Base-Backbone interact. energy: -0.230 local terms energy: -72.865713 where: bonds (distance) C4'-P energy: -8.900 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -10.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -383.660556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.660556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.660556 (E_RNA) where: Base-Base interactions energy: -267.981 where: short stacking energy: -111.560 Base-Backbone interact. energy: -0.075 local terms energy: -115.605321 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -372.828362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.828362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.828362 (E_RNA) where: Base-Base interactions energy: -256.570 where: short stacking energy: -98.227 Base-Backbone interact. energy: -0.285 local terms energy: -115.974069 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -25.319 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: 164 Temperature: 1.000000 Total energy: -351.123938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.123938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.123938 (E_RNA) where: Base-Base interactions energy: -235.698 where: short stacking energy: -108.855 Base-Backbone interact. energy: 0.092 local terms energy: -115.518322 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -334.707377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.707377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.707377 (E_RNA) where: Base-Base interactions energy: -237.178 where: short stacking energy: -99.392 Base-Backbone interact. energy: -0.679 local terms energy: -96.850732 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -338.827759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.827759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.827759 (E_RNA) where: Base-Base interactions energy: -235.529 where: short stacking energy: -91.725 Base-Backbone interact. energy: -0.281 local terms energy: -103.017651 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -18.115 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: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -305.111373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.111373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.111373 (E_RNA) where: Base-Base interactions energy: -216.197 where: short stacking energy: -85.919 Base-Backbone interact. energy: -0.127 local terms energy: -88.787449 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -18.541 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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -289.750127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.750127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.750127 (E_RNA) where: Base-Base interactions energy: -196.483 where: short stacking energy: -86.669 Base-Backbone interact. energy: 0.427 local terms energy: -93.694056 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -15.754 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: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -275.218178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.218178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.218178 (E_RNA) where: Base-Base interactions energy: -171.008 where: short stacking energy: -71.285 Base-Backbone interact. energy: -0.622 local terms energy: -103.587963 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -123.428852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.428852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.428852 (E_RNA) where: Base-Base interactions energy: -46.942 where: short stacking energy: -37.420 Base-Backbone interact. energy: -0.320 local terms energy: -76.166709 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -110.376695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.376695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.376695 (E_RNA) where: Base-Base interactions energy: -49.378 where: short stacking energy: -34.650 Base-Backbone interact. energy: 0.715 local terms energy: -61.713426 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: 3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -386.588105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.588105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.588105 (E_RNA) where: Base-Base interactions energy: -268.532 where: short stacking energy: -113.523 Base-Backbone interact. energy: -0.091 local terms energy: -117.964680 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -369.379921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.379921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.379921 (E_RNA) where: Base-Base interactions energy: -253.250 where: short stacking energy: -101.191 Base-Backbone interact. energy: -0.812 local terms energy: -115.318696 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -17.675 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: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -354.240772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.240772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.240772 (E_RNA) where: Base-Base interactions energy: -235.878 where: short stacking energy: -109.295 Base-Backbone interact. energy: -0.725 local terms energy: -117.637678 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -347.881395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.881395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.881395 (E_RNA) where: Base-Base interactions energy: -240.614 where: short stacking energy: -100.984 Base-Backbone interact. energy: -0.876 local terms energy: -106.391541 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -25.716 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: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -335.060290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.060290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.060290 (E_RNA) where: Base-Base interactions energy: -235.992 where: short stacking energy: -92.949 Base-Backbone interact. energy: -0.868 local terms energy: -98.200403 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -312.913038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.913038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.913038 (E_RNA) where: Base-Base interactions energy: -201.755 where: short stacking energy: -90.491 Base-Backbone interact. energy: -0.372 local terms energy: -110.785710 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -293.271978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.271978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.271978 (E_RNA) where: Base-Base interactions energy: -204.161 where: short stacking energy: -74.269 Base-Backbone interact. energy: 0.390 local terms energy: -89.501025 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -266.269030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.269030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.269030 (E_RNA) where: Base-Base interactions energy: -170.887 where: short stacking energy: -75.155 Base-Backbone interact. energy: 0.360 local terms energy: -95.741981 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -15.378 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: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -137.214253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.214253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.214253 (E_RNA) where: Base-Base interactions energy: -58.741 where: short stacking energy: -38.414 Base-Backbone interact. energy: -0.404 local terms energy: -78.069822 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -119.506708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.506708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.506708 (E_RNA) where: Base-Base interactions energy: -48.907 where: short stacking energy: -35.602 Base-Backbone interact. energy: -0.354 local terms energy: -70.245534 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -390.057272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.057272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.057272 (E_RNA) where: Base-Base interactions energy: -267.801 where: short stacking energy: -109.515 Base-Backbone interact. energy: -0.182 local terms energy: -122.073457 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -367.220978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.220978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.220978 (E_RNA) where: Base-Base interactions energy: -252.081 where: short stacking energy: -95.630 Base-Backbone interact. energy: -0.763 local terms energy: -114.377576 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -347.793209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.793209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.793209 (E_RNA) where: Base-Base interactions energy: -237.446 where: short stacking energy: -101.586 Base-Backbone interact. energy: -0.009 local terms energy: -110.338070 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -340.466599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.466599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.466599 (E_RNA) where: Base-Base interactions energy: -227.284 where: short stacking energy: -103.322 Base-Backbone interact. energy: -0.598 local terms energy: -112.585098 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -17.052 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -321.206218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.206218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.206218 (E_RNA) where: Base-Base interactions energy: -224.176 where: short stacking energy: -85.362 Base-Backbone interact. energy: -1.448 local terms energy: -95.582613 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -19.632 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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -316.240424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.240424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.240424 (E_RNA) where: Base-Base interactions energy: -208.954 where: short stacking energy: -76.395 Base-Backbone interact. energy: -0.260 local terms energy: -107.026607 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -283.792979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.792979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.792979 (E_RNA) where: Base-Base interactions energy: -205.041 where: short stacking energy: -77.222 Base-Backbone interact. energy: 1.477 local terms energy: -80.228122 where: bonds (distance) C4'-P energy: -9.765 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -262.548553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.548553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.548553 (E_RNA) where: Base-Base interactions energy: -175.868 where: short stacking energy: -88.094 Base-Backbone interact. energy: -0.105 local terms energy: -86.575995 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -117.081530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.081530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.081530 (E_RNA) where: Base-Base interactions energy: -36.180 where: short stacking energy: -34.192 Base-Backbone interact. energy: -1.113 local terms energy: -79.788572 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -109.937752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.937752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.937752 (E_RNA) where: Base-Base interactions energy: -45.953 where: short stacking energy: -26.958 Base-Backbone interact. energy: -1.489 local terms energy: -62.495528 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: 0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -381.804877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.804877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.804877 (E_RNA) where: Base-Base interactions energy: -266.874 where: short stacking energy: -108.039 Base-Backbone interact. energy: -0.294 local terms energy: -114.636623 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -365.291752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.291752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.291752 (E_RNA) where: Base-Base interactions energy: -252.459 where: short stacking energy: -95.519 Base-Backbone interact. energy: -0.724 local terms energy: -112.108786 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -359.548047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.548047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.548047 (E_RNA) where: Base-Base interactions energy: -246.706 where: short stacking energy: -95.960 Base-Backbone interact. energy: -0.880 local terms energy: -111.962383 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -332.048512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.048512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.048512 (E_RNA) where: Base-Base interactions energy: -222.342 where: short stacking energy: -98.633 Base-Backbone interact. energy: -0.186 local terms energy: -109.520224 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -321.842206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.842206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.842206 (E_RNA) where: Base-Base interactions energy: -214.773 where: short stacking energy: -93.485 Base-Backbone interact. energy: -0.410 local terms energy: -106.659855 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -28.220 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: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -310.811599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.811599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.811599 (E_RNA) where: Base-Base interactions energy: -220.084 where: short stacking energy: -80.006 Base-Backbone interact. energy: -0.724 local terms energy: -90.003876 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -15.662 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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -310.772631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.772631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.772631 (E_RNA) where: Base-Base interactions energy: -224.270 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.300 local terms energy: -86.202627 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -256.639205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.639205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.639205 (E_RNA) where: Base-Base interactions energy: -159.123 where: short stacking energy: -70.589 Base-Backbone interact. energy: -0.752 local terms energy: -96.764123 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -119.447629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.447629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.447629 (E_RNA) where: Base-Base interactions energy: -46.641 where: short stacking energy: -44.747 Base-Backbone interact. energy: -0.281 local terms energy: -72.525827 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -5.832 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: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -123.322349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.322349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.322349 (E_RNA) where: Base-Base interactions energy: -40.418 where: short stacking energy: -39.402 Base-Backbone interact. energy: -0.077 local terms energy: -82.827605 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -386.777747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.777747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.777747 (E_RNA) where: Base-Base interactions energy: -275.036 where: short stacking energy: -108.936 Base-Backbone interact. energy: -0.240 local terms energy: -111.502279 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -14.366 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -373.448178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.448178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.448178 (E_RNA) where: Base-Base interactions energy: -263.694 where: short stacking energy: -104.191 Base-Backbone interact. energy: -0.421 local terms energy: -109.332918 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -359.585256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.585256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.585256 (E_RNA) where: Base-Base interactions energy: -251.581 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.287 local terms energy: -107.717198 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -324.195171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.195171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.195171 (E_RNA) where: Base-Base interactions energy: -220.146 where: short stacking energy: -93.166 Base-Backbone interact. energy: -0.155 local terms energy: -103.893418 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -306.852282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.852282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.852282 (E_RNA) where: Base-Base interactions energy: -202.293 where: short stacking energy: -79.266 Base-Backbone interact. energy: -0.078 local terms energy: -104.481040 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -321.487292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.487292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.487292 (E_RNA) where: Base-Base interactions energy: -222.004 where: short stacking energy: -88.352 Base-Backbone interact. energy: 1.320 local terms energy: -100.802744 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -307.322384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.322384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.322384 (E_RNA) where: Base-Base interactions energy: -217.681 where: short stacking energy: -78.893 Base-Backbone interact. energy: -0.211 local terms energy: -89.430318 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -15.636 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: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -257.300254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.300254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.300254 (E_RNA) where: Base-Base interactions energy: -160.906 where: short stacking energy: -82.013 Base-Backbone interact. energy: -0.122 local terms energy: -96.272049 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -118.477817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.477817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.477817 (E_RNA) where: Base-Base interactions energy: -45.323 where: short stacking energy: -30.732 Base-Backbone interact. energy: 0.340 local terms energy: -73.494390 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -146.739796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.739796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.739796 (E_RNA) where: Base-Base interactions energy: -83.276 where: short stacking energy: -46.945 Base-Backbone interact. energy: -0.274 local terms energy: -63.189099 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -390.217260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.217260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.217260 (E_RNA) where: Base-Base interactions energy: -274.870 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.185 local terms energy: -115.162609 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -13.087 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -375.907470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.907470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.907470 (E_RNA) where: Base-Base interactions energy: -261.098 where: short stacking energy: -99.029 Base-Backbone interact. energy: -0.928 local terms energy: -113.881977 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -347.067896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.067896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.067896 (E_RNA) where: Base-Base interactions energy: -239.738 where: short stacking energy: -88.890 Base-Backbone interact. energy: -0.579 local terms energy: -106.751696 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -341.536087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.536087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.536087 (E_RNA) where: Base-Base interactions energy: -228.501 where: short stacking energy: -108.491 Base-Backbone interact. energy: -0.684 local terms energy: -112.350877 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -299.715098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.715098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.715098 (E_RNA) where: Base-Base interactions energy: -219.097 where: short stacking energy: -73.297 Base-Backbone interact. energy: -0.472 local terms energy: -80.146774 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -326.989760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.989760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.989760 (E_RNA) where: Base-Base interactions energy: -227.725 where: short stacking energy: -87.970 Base-Backbone interact. energy: -0.033 local terms energy: -99.231451 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -314.525813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.525813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.525813 (E_RNA) where: Base-Base interactions energy: -219.817 where: short stacking energy: -91.985 Base-Backbone interact. energy: -0.297 local terms energy: -94.412071 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -260.043051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.043051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.043051 (E_RNA) where: Base-Base interactions energy: -161.946 where: short stacking energy: -81.700 Base-Backbone interact. energy: -0.977 local terms energy: -97.120001 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -117.813738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.813738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.813738 (E_RNA) where: Base-Base interactions energy: -44.077 where: short stacking energy: -43.380 Base-Backbone interact. energy: -0.206 local terms energy: -73.530490 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -11.828 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: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -123.090762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.090762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.090762 (E_RNA) where: Base-Base interactions energy: -47.627 where: short stacking energy: -36.044 Base-Backbone interact. energy: -0.226 local terms energy: -75.237675 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -4.592 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: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -391.646711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.646711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.646711 (E_RNA) where: Base-Base interactions energy: -273.776 where: short stacking energy: -106.730 Base-Backbone interact. energy: -0.312 local terms energy: -117.559101 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.007 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: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -365.515960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.515960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.515960 (E_RNA) where: Base-Base interactions energy: -254.746 where: short stacking energy: -103.699 Base-Backbone interact. energy: -0.331 local terms energy: -110.438772 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -16.273 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: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -348.731125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.731125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.731125 (E_RNA) where: Base-Base interactions energy: -249.870 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.163 local terms energy: -98.698537 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -337.669925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.669925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.669925 (E_RNA) where: Base-Base interactions energy: -229.211 where: short stacking energy: -101.027 Base-Backbone interact. energy: -0.093 local terms energy: -108.366117 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -26.038 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -346.003422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.003422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.003422 (E_RNA) where: Base-Base interactions energy: -241.060 where: short stacking energy: -95.574 Base-Backbone interact. energy: -0.140 local terms energy: -104.803752 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -292.426656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.426656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.426656 (E_RNA) where: Base-Base interactions energy: -200.447 where: short stacking energy: -70.477 Base-Backbone interact. energy: 1.223 local terms energy: -93.202393 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -265.014927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.014927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.014927 (E_RNA) where: Base-Base interactions energy: -174.595 where: short stacking energy: -91.935 Base-Backbone interact. energy: 1.389 local terms energy: -91.809802 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -17.591 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: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -255.016275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.016275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.016275 (E_RNA) where: Base-Base interactions energy: -167.259 where: short stacking energy: -75.888 Base-Backbone interact. energy: -0.589 local terms energy: -87.167820 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -14.860 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: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -115.074530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.074530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.074530 (E_RNA) where: Base-Base interactions energy: -54.095 where: short stacking energy: -35.237 Base-Backbone interact. energy: -0.341 local terms energy: -60.638432 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: 1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -103.392666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.392666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.392666 (E_RNA) where: Base-Base interactions energy: -38.169 where: short stacking energy: -26.979 Base-Backbone interact. energy: 2.806 local terms energy: -68.029584 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -386.790696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.790696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.790696 (E_RNA) where: Base-Base interactions energy: -276.327 where: short stacking energy: -112.140 Base-Backbone interact. energy: -0.217 local terms energy: -110.246667 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -362.482812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.482812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.482812 (E_RNA) where: Base-Base interactions energy: -245.918 where: short stacking energy: -98.757 Base-Backbone interact. energy: -0.842 local terms energy: -115.723139 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -366.444442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.444442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.444442 (E_RNA) where: Base-Base interactions energy: -259.945 where: short stacking energy: -106.031 Base-Backbone interact. energy: 3.951 local terms energy: -110.450538 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -344.522200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.522200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.522200 (E_RNA) where: Base-Base interactions energy: -239.516 where: short stacking energy: -94.142 Base-Backbone interact. energy: -0.105 local terms energy: -104.901127 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -315.085226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.085226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.085226 (E_RNA) where: Base-Base interactions energy: -224.493 where: short stacking energy: -92.596 Base-Backbone interact. energy: -0.532 local terms energy: -90.060066 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -307.305416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.305416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.305416 (E_RNA) where: Base-Base interactions energy: -207.642 where: short stacking energy: -76.568 Base-Backbone interact. energy: -0.545 local terms energy: -99.118365 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -18.960 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: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -252.699364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.699364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.699364 (E_RNA) where: Base-Base interactions energy: -171.848 where: short stacking energy: -81.253 Base-Backbone interact. energy: -0.197 local terms energy: -80.654475 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -300.406555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.406555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.406555 (E_RNA) where: Base-Base interactions energy: -210.210 where: short stacking energy: -93.859 Base-Backbone interact. energy: -0.344 local terms energy: -89.852738 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -119.890632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.890632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.890632 (E_RNA) where: Base-Base interactions energy: -58.545 where: short stacking energy: -41.994 Base-Backbone interact. energy: 0.628 local terms energy: -61.973567 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -138.487498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.487498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.487498 (E_RNA) where: Base-Base interactions energy: -81.947 where: short stacking energy: -45.788 Base-Backbone interact. energy: -0.151 local terms energy: -56.389216 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -3.449 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -386.300730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.300730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.300730 (E_RNA) where: Base-Base interactions energy: -270.215 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.200 local terms energy: -115.886616 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -24.982 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -368.726873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.726873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.726873 (E_RNA) where: Base-Base interactions energy: -253.697 where: short stacking energy: -101.765 Base-Backbone interact. energy: -1.062 local terms energy: -113.967888 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -361.243153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.243153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.243153 (E_RNA) where: Base-Base interactions energy: -248.712 where: short stacking energy: -102.236 Base-Backbone interact. energy: -0.888 local terms energy: -111.643252 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -16.842 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -348.226259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.226259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.226259 (E_RNA) where: Base-Base interactions energy: -253.406 where: short stacking energy: -99.895 Base-Backbone interact. energy: -0.108 local terms energy: -94.713035 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -329.493742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.493742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.493742 (E_RNA) where: Base-Base interactions energy: -221.879 where: short stacking energy: -100.837 Base-Backbone interact. energy: -0.059 local terms energy: -107.555985 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -17.103 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: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -287.641391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.641391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.641391 (E_RNA) where: Base-Base interactions energy: -206.243 where: short stacking energy: -71.283 Base-Backbone interact. energy: -0.572 local terms energy: -80.826112 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -6.092 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -308.952990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.952990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.952990 (E_RNA) where: Base-Base interactions energy: -203.889 where: short stacking energy: -94.463 Base-Backbone interact. energy: -0.259 local terms energy: -104.804475 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -26.533 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: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -264.462965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.462965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.462965 (E_RNA) where: Base-Base interactions energy: -166.398 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.581 local terms energy: -97.483266 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -11.651 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: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -155.362877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.362877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.362877 (E_RNA) where: Base-Base interactions energy: -81.218 where: short stacking energy: -45.741 Base-Backbone interact. energy: -0.422 local terms energy: -73.722980 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -4.227 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: 172 Temperature: 1.350000 Total energy: -115.977672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.977672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.977672 (E_RNA) where: Base-Base interactions energy: -48.614 where: short stacking energy: -44.677 Base-Backbone interact. energy: -0.390 local terms energy: -66.974168 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -3.444 tors. eta vs tors. theta energy: -8.366 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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -391.349499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.349499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.349499 (E_RNA) where: Base-Base interactions energy: -270.486 where: short stacking energy: -108.882 Base-Backbone interact. energy: -0.450 local terms energy: -120.413331 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -29.046 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -374.797183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.797183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.797183 (E_RNA) where: Base-Base interactions energy: -260.748 where: short stacking energy: -104.614 Base-Backbone interact. energy: -1.222 local terms energy: -112.827512 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -355.759518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.759518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.759518 (E_RNA) where: Base-Base interactions energy: -243.929 where: short stacking energy: -102.288 Base-Backbone interact. energy: -0.295 local terms energy: -111.535482 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -330.354445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.354445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.354445 (E_RNA) where: Base-Base interactions energy: -218.426 where: short stacking energy: -100.313 Base-Backbone interact. energy: -0.038 local terms energy: -111.890127 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -343.066662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.066662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.066662 (E_RNA) where: Base-Base interactions energy: -235.552 where: short stacking energy: -98.453 Base-Backbone interact. energy: -0.213 local terms energy: -107.302122 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -309.902458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.902458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.902458 (E_RNA) where: Base-Base interactions energy: -211.668 where: short stacking energy: -98.409 Base-Backbone interact. energy: -0.162 local terms energy: -98.072414 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -283.995244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.995244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.995244 (E_RNA) where: Base-Base interactions energy: -197.842 where: short stacking energy: -73.412 Base-Backbone interact. energy: -0.505 local terms energy: -85.648270 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -259.770526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.770526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.770526 (E_RNA) where: Base-Base interactions energy: -170.915 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.101 local terms energy: -88.754890 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -19.767 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: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -164.113628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.113628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.113628 (E_RNA) where: Base-Base interactions energy: -87.666 where: short stacking energy: -49.651 Base-Backbone interact. energy: -0.189 local terms energy: -76.258987 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -111.599092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.599092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.599092 (E_RNA) where: Base-Base interactions energy: -47.119 where: short stacking energy: -39.299 Base-Backbone interact. energy: 2.515 local terms energy: -66.995945 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -1.920 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: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -380.033398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.033398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.033398 (E_RNA) where: Base-Base interactions energy: -267.657 where: short stacking energy: -108.321 Base-Backbone interact. energy: -0.547 local terms energy: -111.829407 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -369.032745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.032745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.032745 (E_RNA) where: Base-Base interactions energy: -252.860 where: short stacking energy: -102.207 Base-Backbone interact. energy: -0.110 local terms energy: -116.062855 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -348.874392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.874392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.874392 (E_RNA) where: Base-Base interactions energy: -231.606 where: short stacking energy: -97.624 Base-Backbone interact. energy: -0.613 local terms energy: -116.655721 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -16.471 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: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -353.874504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.874504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.874504 (E_RNA) where: Base-Base interactions energy: -245.209 where: short stacking energy: -100.476 Base-Backbone interact. energy: 0.027 local terms energy: -108.692038 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -24.125 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: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -353.813183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.813183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.813183 (E_RNA) where: Base-Base interactions energy: -246.289 where: short stacking energy: -103.011 Base-Backbone interact. energy: 1.869 local terms energy: -109.393635 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -29.274 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: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -319.860699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.860699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860699 (E_RNA) where: Base-Base interactions energy: -217.039 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.286 local terms energy: -102.535286 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -270.556933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.556933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.556933 (E_RNA) where: Base-Base interactions energy: -171.026 where: short stacking energy: -88.945 Base-Backbone interact. energy: -0.119 local terms energy: -99.412022 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -15.376 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -280.630399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.630399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.630399 (E_RNA) where: Base-Base interactions energy: -193.707 where: short stacking energy: -75.896 Base-Backbone interact. energy: -1.352 local terms energy: -85.571544 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -140.857914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.857914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.857914 (E_RNA) where: Base-Base interactions energy: -69.987 where: short stacking energy: -39.986 Base-Backbone interact. energy: -0.748 local terms energy: -70.123122 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -116.727658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.727658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.727658 (E_RNA) where: Base-Base interactions energy: -38.289 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.118 local terms energy: -78.320787 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -393.086389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.086389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.086389 (E_RNA) where: Base-Base interactions energy: -274.979 where: short stacking energy: -106.548 Base-Backbone interact. energy: -0.248 local terms energy: -117.859585 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -28.726 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: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -368.768172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.768172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.768172 (E_RNA) where: Base-Base interactions energy: -258.921 where: short stacking energy: -108.610 Base-Backbone interact. energy: -0.632 local terms energy: -109.215094 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -16.740 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: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -343.503034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.503034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.503034 (E_RNA) where: Base-Base interactions energy: -221.245 where: short stacking energy: -109.827 Base-Backbone interact. energy: -0.100 local terms energy: -122.157719 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -340.303147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.303147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.303147 (E_RNA) where: Base-Base interactions energy: -236.657 where: short stacking energy: -92.133 Base-Backbone interact. energy: -1.338 local terms energy: -102.308614 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -337.286087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.286087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.286087 (E_RNA) where: Base-Base interactions energy: -236.990 where: short stacking energy: -89.158 Base-Backbone interact. energy: -0.237 local terms energy: -100.059321 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -331.030476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.030476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.030476 (E_RNA) where: Base-Base interactions energy: -222.997 where: short stacking energy: -103.529 Base-Backbone interact. energy: -0.063 local terms energy: -107.971287 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -270.726413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.726413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.726413 (E_RNA) where: Base-Base interactions energy: -182.715 where: short stacking energy: -94.230 Base-Backbone interact. energy: 0.449 local terms energy: -88.460229 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -273.802197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.802197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.802197 (E_RNA) where: Base-Base interactions energy: -189.791 where: short stacking energy: -84.940 Base-Backbone interact. energy: 0.138 local terms energy: -84.148884 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -8.748 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -137.477068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.477068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.477068 (E_RNA) where: Base-Base interactions energy: -69.596 where: short stacking energy: -38.638 Base-Backbone interact. energy: -0.817 local terms energy: -67.063515 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -10.404 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: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -116.033384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.033384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.033384 (E_RNA) where: Base-Base interactions energy: -37.261 where: short stacking energy: -34.015 Base-Backbone interact. energy: -0.246 local terms energy: -78.526662 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -4.820 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: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -390.103102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.103102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.103102 (E_RNA) where: Base-Base interactions energy: -274.190 where: short stacking energy: -108.195 Base-Backbone interact. energy: -0.252 local terms energy: -115.661564 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -17.952 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: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -364.044335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.044335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.044335 (E_RNA) where: Base-Base interactions energy: -249.676 where: short stacking energy: -98.245 Base-Backbone interact. energy: -0.277 local terms energy: -114.091684 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -18.926 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: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -352.266161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.266161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.266161 (E_RNA) where: Base-Base interactions energy: -241.809 where: short stacking energy: -96.951 Base-Backbone interact. energy: 0.439 local terms energy: -110.895930 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -334.032848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.032848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.032848 (E_RNA) where: Base-Base interactions energy: -222.005 where: short stacking energy: -100.683 Base-Backbone interact. energy: -0.030 local terms energy: -111.998405 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -336.691297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.691297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.691297 (E_RNA) where: Base-Base interactions energy: -232.947 where: short stacking energy: -85.622 Base-Backbone interact. energy: -0.407 local terms energy: -103.336894 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -331.873951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.873951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.873951 (E_RNA) where: Base-Base interactions energy: -226.850 where: short stacking energy: -104.080 Base-Backbone interact. energy: -0.033 local terms energy: -104.990923 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -292.660476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.660476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.660476 (E_RNA) where: Base-Base interactions energy: -207.692 where: short stacking energy: -82.772 Base-Backbone interact. energy: -0.671 local terms energy: -84.298065 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -253.023929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.023929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.023929 (E_RNA) where: Base-Base interactions energy: -153.955 where: short stacking energy: -72.148 Base-Backbone interact. energy: -0.052 local terms energy: -99.016662 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -17.998 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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -171.604462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.604462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.604462 (E_RNA) where: Base-Base interactions energy: -83.955 where: short stacking energy: -44.084 Base-Backbone interact. energy: -0.260 local terms energy: -87.388607 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -14.746 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -100.919420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.919420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.919420 (E_RNA) where: Base-Base interactions energy: -31.558 where: short stacking energy: -30.553 Base-Backbone interact. energy: -0.235 local terms energy: -69.126426 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -387.628500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.628500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.628500 (E_RNA) where: Base-Base interactions energy: -276.175 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.489 local terms energy: -110.964962 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -354.015262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.015262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.015262 (E_RNA) where: Base-Base interactions energy: -234.469 where: short stacking energy: -95.749 Base-Backbone interact. energy: -0.108 local terms energy: -119.438314 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -356.152294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.152294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.152294 (E_RNA) where: Base-Base interactions energy: -245.522 where: short stacking energy: -97.639 Base-Backbone interact. energy: -0.233 local terms energy: -110.397818 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -23.366 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -347.625061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.625061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.625061 (E_RNA) where: Base-Base interactions energy: -245.709 where: short stacking energy: -99.437 Base-Backbone interact. energy: -1.102 local terms energy: -100.813501 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -335.298485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.298485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.298485 (E_RNA) where: Base-Base interactions energy: -222.185 where: short stacking energy: -99.885 Base-Backbone interact. energy: 0.129 local terms energy: -113.242681 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -337.070905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.070905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.070905 (E_RNA) where: Base-Base interactions energy: -222.040 where: short stacking energy: -104.520 Base-Backbone interact. energy: 0.042 local terms energy: -115.073096 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -295.919211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.919211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.919211 (E_RNA) where: Base-Base interactions energy: -204.858 where: short stacking energy: -80.412 Base-Backbone interact. energy: -0.849 local terms energy: -90.212048 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -259.986869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.986869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.986869 (E_RNA) where: Base-Base interactions energy: -166.603 where: short stacking energy: -69.782 Base-Backbone interact. energy: -1.560 local terms energy: -91.824054 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -167.467146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.467146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.467146 (E_RNA) where: Base-Base interactions energy: -92.333 where: short stacking energy: -51.947 Base-Backbone interact. energy: 1.440 local terms energy: -76.574608 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -108.885635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.885635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.885635 (E_RNA) where: Base-Base interactions energy: -35.942 where: short stacking energy: -32.105 Base-Backbone interact. energy: -0.525 local terms energy: -72.418020 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -389.796232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.796232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.796232 (E_RNA) where: Base-Base interactions energy: -271.239 where: short stacking energy: -105.034 Base-Backbone interact. energy: -0.810 local terms energy: -117.747310 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -15.506 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: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -352.842764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.842764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.842764 (E_RNA) where: Base-Base interactions energy: -235.566 where: short stacking energy: -96.488 Base-Backbone interact. energy: -1.447 local terms energy: -115.829714 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -354.685955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.685955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.685955 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -103.564 Base-Backbone interact. energy: -0.147 local terms energy: -106.360070 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -346.342243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.342243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.342243 (E_RNA) where: Base-Base interactions energy: -234.717 where: short stacking energy: -93.474 Base-Backbone interact. energy: -1.368 local terms energy: -110.257319 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -28.243 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: 178 Temperature: 1.100000 Total energy: -331.733472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.733472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.733472 (E_RNA) where: Base-Base interactions energy: -222.532 where: short stacking energy: -101.028 Base-Backbone interact. energy: -0.289 local terms energy: -108.912440 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -23.783 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -317.650740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.650740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.650740 (E_RNA) where: Base-Base interactions energy: -221.534 where: short stacking energy: -105.019 Base-Backbone interact. energy: -0.323 local terms energy: -95.794009 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -9.712 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: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -266.860619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.860619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.860619 (E_RNA) where: Base-Base interactions energy: -181.187 where: short stacking energy: -62.067 Base-Backbone interact. energy: -0.375 local terms energy: -85.298999 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -270.358148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.358148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.358148 (E_RNA) where: Base-Base interactions energy: -171.838 where: short stacking energy: -85.200 Base-Backbone interact. energy: -0.219 local terms energy: -98.300606 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -10.803 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: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -179.360706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.360706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.360706 (E_RNA) where: Base-Base interactions energy: -98.308 where: short stacking energy: -51.461 Base-Backbone interact. energy: -0.320 local terms energy: -80.732889 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -115.257121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.257121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.257121 (E_RNA) where: Base-Base interactions energy: -54.458 where: short stacking energy: -48.412 Base-Backbone interact. energy: -0.077 local terms energy: -60.722656 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -2.855 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: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -392.030813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.030813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.030813 (E_RNA) where: Base-Base interactions energy: -272.107 where: short stacking energy: -108.812 Base-Backbone interact. energy: -0.315 local terms energy: -119.608698 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -367.778528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.778528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.778528 (E_RNA) where: Base-Base interactions energy: -255.018 where: short stacking energy: -97.579 Base-Backbone interact. energy: -0.324 local terms energy: -112.436691 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -26.408 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -357.498536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.498536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.498536 (E_RNA) where: Base-Base interactions energy: -251.452 where: short stacking energy: -106.080 Base-Backbone interact. energy: -0.017 local terms energy: -106.030102 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -343.089784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.089784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.089784 (E_RNA) where: Base-Base interactions energy: -239.168 where: short stacking energy: -92.120 Base-Backbone interact. energy: -0.773 local terms energy: -103.149612 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -20.268 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: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -324.676354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.676354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.676354 (E_RNA) where: Base-Base interactions energy: -213.735 where: short stacking energy: -103.515 Base-Backbone interact. energy: -0.395 local terms energy: -110.545603 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -15.191 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -319.549166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.549166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.549166 (E_RNA) where: Base-Base interactions energy: -215.063 where: short stacking energy: -94.824 Base-Backbone interact. energy: -0.294 local terms energy: -104.192302 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -271.733544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.733544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.733544 (E_RNA) where: Base-Base interactions energy: -192.337 where: short stacking energy: -66.181 Base-Backbone interact. energy: -0.870 local terms energy: -78.527001 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -268.449745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.449745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.449745 (E_RNA) where: Base-Base interactions energy: -163.185 where: short stacking energy: -78.089 Base-Backbone interact. energy: -2.219 local terms energy: -103.046110 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -189.368573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.368573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.368573 (E_RNA) where: Base-Base interactions energy: -107.576 where: short stacking energy: -71.331 Base-Backbone interact. energy: -0.103 local terms energy: -81.689792 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -117.044803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.044803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.044803 (E_RNA) where: Base-Base interactions energy: -47.855 where: short stacking energy: -34.048 Base-Backbone interact. energy: 0.128 local terms energy: -69.318056 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -360.679813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.679813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.679813 (E_RNA) where: Base-Base interactions energy: -246.224 where: short stacking energy: -92.728 Base-Backbone interact. energy: -0.967 local terms energy: -113.489184 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -15.208 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: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -384.937779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.937779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.937779 (E_RNA) where: Base-Base interactions energy: -264.723 where: short stacking energy: -98.625 Base-Backbone interact. energy: -0.583 local terms energy: -119.632066 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -14.937 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -358.402114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.402114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.402114 (E_RNA) where: Base-Base interactions energy: -249.961 where: short stacking energy: -100.720 Base-Backbone interact. energy: -0.034 local terms energy: -108.406391 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -340.133304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.133304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.133304 (E_RNA) where: Base-Base interactions energy: -237.985 where: short stacking energy: -96.143 Base-Backbone interact. energy: -0.151 local terms energy: -101.997478 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -13.452 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: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -334.217305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.217305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.217305 (E_RNA) where: Base-Base interactions energy: -220.075 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.502 local terms energy: -113.639743 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -320.828997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.828997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.828997 (E_RNA) where: Base-Base interactions energy: -228.712 where: short stacking energy: -98.556 Base-Backbone interact. energy: -1.079 local terms energy: -91.038383 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -254.317827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.317827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.317827 (E_RNA) where: Base-Base interactions energy: -154.588 where: short stacking energy: -69.526 Base-Backbone interact. energy: -0.124 local terms energy: -99.605614 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -277.535290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.535290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.535290 (E_RNA) where: Base-Base interactions energy: -187.476 where: short stacking energy: -73.945 Base-Backbone interact. energy: 0.209 local terms energy: -90.268456 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -16.462 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: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -183.968720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.968720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.968720 (E_RNA) where: Base-Base interactions energy: -99.470 where: short stacking energy: -52.207 Base-Backbone interact. energy: -0.338 local terms energy: -84.160502 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -112.714971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.714971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.714971 (E_RNA) where: Base-Base interactions energy: -36.800 where: short stacking energy: -33.162 Base-Backbone interact. energy: 0.077 local terms energy: -75.992656 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -368.766983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.766983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.766983 (E_RNA) where: Base-Base interactions energy: -247.380 where: short stacking energy: -98.302 Base-Backbone interact. energy: -0.209 local terms energy: -121.177514 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -30.171 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: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -380.468463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.468463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.468463 (E_RNA) where: Base-Base interactions energy: -263.448 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.165 local terms energy: -116.855147 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -339.438708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.438708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.438708 (E_RNA) where: Base-Base interactions energy: -226.477 where: short stacking energy: -96.938 Base-Backbone interact. energy: -0.065 local terms energy: -112.896594 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -338.664727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.664727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.664727 (E_RNA) where: Base-Base interactions energy: -238.923 where: short stacking energy: -98.809 Base-Backbone interact. energy: 1.175 local terms energy: -100.917547 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -328.820136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.820136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.820136 (E_RNA) where: Base-Base interactions energy: -220.082 where: short stacking energy: -95.489 Base-Backbone interact. energy: -0.196 local terms energy: -108.542640 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -19.574 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: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -329.350311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.350311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.350311 (E_RNA) where: Base-Base interactions energy: -214.820 where: short stacking energy: -92.658 Base-Backbone interact. energy: 1.920 local terms energy: -116.450743 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -17.676 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: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -274.445403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.445403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.445403 (E_RNA) where: Base-Base interactions energy: -172.052 where: short stacking energy: -91.438 Base-Backbone interact. energy: -0.266 local terms energy: -102.127087 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -14.714 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: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -255.370038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.370038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.370038 (E_RNA) where: Base-Base interactions energy: -157.532 where: short stacking energy: -71.193 Base-Backbone interact. energy: -0.388 local terms energy: -97.449505 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -169.046691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.046691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.046691 (E_RNA) where: Base-Base interactions energy: -94.082 where: short stacking energy: -57.352 Base-Backbone interact. energy: 3.093 local terms energy: -78.057405 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -7.926 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: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -106.955697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.955697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.955697 (E_RNA) where: Base-Base interactions energy: -50.707 where: short stacking energy: -45.605 Base-Backbone interact. energy: -0.244 local terms energy: -56.004706 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: 7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -382.178055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.178055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.178055 (E_RNA) where: Base-Base interactions energy: -265.260 where: short stacking energy: -105.967 Base-Backbone interact. energy: -0.442 local terms energy: -116.475838 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -16.752 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: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -362.061834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.061834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.061834 (E_RNA) where: Base-Base interactions energy: -258.659 where: short stacking energy: -100.323 Base-Backbone interact. energy: -0.114 local terms energy: -103.288727 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -25.603 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -352.054276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.054276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.054276 (E_RNA) where: Base-Base interactions energy: -243.994 where: short stacking energy: -94.597 Base-Backbone interact. energy: -0.998 local terms energy: -107.062091 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -16.469 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: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -323.668523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.668523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.668523 (E_RNA) where: Base-Base interactions energy: -224.548 where: short stacking energy: -81.173 Base-Backbone interact. energy: -0.614 local terms energy: -98.506708 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -336.255195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.255195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.255195 (E_RNA) where: Base-Base interactions energy: -234.421 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.074 local terms energy: -101.760894 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -314.057322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.057322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.057322 (E_RNA) where: Base-Base interactions energy: -208.150 where: short stacking energy: -94.822 Base-Backbone interact. energy: -0.437 local terms energy: -105.470051 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -17.187 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -267.339370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.339370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.339370 (E_RNA) where: Base-Base interactions energy: -182.021 where: short stacking energy: -62.791 Base-Backbone interact. energy: -1.041 local terms energy: -84.277537 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -13.139 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: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -254.098807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.098807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.098807 (E_RNA) where: Base-Base interactions energy: -172.032 where: short stacking energy: -70.034 Base-Backbone interact. energy: -0.203 local terms energy: -81.863105 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -179.299474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.299474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.299474 (E_RNA) where: Base-Base interactions energy: -115.857 where: short stacking energy: -57.126 Base-Backbone interact. energy: -1.418 local terms energy: -62.024330 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -2.770 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: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -103.859304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.859304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.859304 (E_RNA) where: Base-Base interactions energy: -35.243 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.394 local terms energy: -68.222290 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: 2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -393.235562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.235562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.235562 (E_RNA) where: Base-Base interactions energy: -274.762 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.538 local terms energy: -117.935592 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -18.799 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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -357.756204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.756204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.756204 (E_RNA) where: Base-Base interactions energy: -249.424 where: short stacking energy: -98.145 Base-Backbone interact. energy: 1.928 local terms energy: -110.260803 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -341.686869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.686869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.686869 (E_RNA) where: Base-Base interactions energy: -241.048 where: short stacking energy: -93.615 Base-Backbone interact. energy: -0.284 local terms energy: -100.355353 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -341.854033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.854033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.854033 (E_RNA) where: Base-Base interactions energy: -235.625 where: short stacking energy: -116.483 Base-Backbone interact. energy: -0.689 local terms energy: -105.540206 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -337.600782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.600782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.600782 (E_RNA) where: Base-Base interactions energy: -228.432 where: short stacking energy: -88.679 Base-Backbone interact. energy: -0.361 local terms energy: -108.807751 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -325.123395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.123395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.123395 (E_RNA) where: Base-Base interactions energy: -216.492 where: short stacking energy: -96.646 Base-Backbone interact. energy: 0.284 local terms energy: -108.915285 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -17.992 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: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -275.267593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.267593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.267593 (E_RNA) where: Base-Base interactions energy: -179.140 where: short stacking energy: -65.663 Base-Backbone interact. energy: -0.825 local terms energy: -95.302524 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -276.852283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.852283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.852283 (E_RNA) where: Base-Base interactions energy: -182.526 where: short stacking energy: -88.690 Base-Backbone interact. energy: -0.041 local terms energy: -94.285864 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -188.126200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.126200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.126200 (E_RNA) where: Base-Base interactions energy: -110.087 where: short stacking energy: -66.054 Base-Backbone interact. energy: -1.236 local terms energy: -76.802984 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -15.744 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: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -106.891462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.891462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.891462 (E_RNA) where: Base-Base interactions energy: -36.695 where: short stacking energy: -35.374 Base-Backbone interact. energy: -0.184 local terms energy: -70.012274 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -8.027 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: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -394.364201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.364201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.364201 (E_RNA) where: Base-Base interactions energy: -275.764 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.765 local terms energy: -117.835750 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -361.013811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.013811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.013811 (E_RNA) where: Base-Base interactions energy: -252.932 where: short stacking energy: -103.798 Base-Backbone interact. energy: -0.988 local terms energy: -107.093796 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -357.387497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.387497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.387497 (E_RNA) where: Base-Base interactions energy: -235.236 where: short stacking energy: -113.294 Base-Backbone interact. energy: -0.570 local terms energy: -121.581628 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -34.073 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: 184 Temperature: 1.050000 Total energy: -351.325579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.325579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.325579 (E_RNA) where: Base-Base interactions energy: -244.815 where: short stacking energy: -91.114 Base-Backbone interact. energy: -0.124 local terms energy: -106.386635 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -335.345551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.345551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.345551 (E_RNA) where: Base-Base interactions energy: -224.480 where: short stacking energy: -97.392 Base-Backbone interact. energy: -1.177 local terms energy: -109.688168 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -334.857973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.857973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.857973 (E_RNA) where: Base-Base interactions energy: -228.352 where: short stacking energy: -86.358 Base-Backbone interact. energy: -0.085 local terms energy: -106.420614 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -281.620799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.620799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.620799 (E_RNA) where: Base-Base interactions energy: -183.175 where: short stacking energy: -89.065 Base-Backbone interact. energy: -1.093 local terms energy: -97.353207 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -267.432545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.432545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.432545 (E_RNA) where: Base-Base interactions energy: -181.057 where: short stacking energy: -66.428 Base-Backbone interact. energy: -0.320 local terms energy: -86.056212 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -9.394 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: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -189.349609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.349609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.349609 (E_RNA) where: Base-Base interactions energy: -106.111 where: short stacking energy: -53.323 Base-Backbone interact. energy: -0.157 local terms energy: -83.081685 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -113.323282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.323282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.323282 (E_RNA) where: Base-Base interactions energy: -52.623 where: short stacking energy: -45.448 Base-Backbone interact. energy: 1.428 local terms energy: -62.127815 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -11.486 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -393.471226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.471226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.471226 (E_RNA) where: Base-Base interactions energy: -271.060 where: short stacking energy: -108.071 Base-Backbone interact. energy: -0.423 local terms energy: -121.988879 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -30.426 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: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -359.667091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.667091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.667091 (E_RNA) where: Base-Base interactions energy: -235.581 where: short stacking energy: -117.244 Base-Backbone interact. energy: -0.006 local terms energy: -124.079935 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -359.660202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.660202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.660202 (E_RNA) where: Base-Base interactions energy: -246.417 where: short stacking energy: -94.006 Base-Backbone interact. energy: -0.210 local terms energy: -113.033462 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -18.267 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -330.141168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.141168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.141168 (E_RNA) where: Base-Base interactions energy: -215.929 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.532 local terms energy: -113.679745 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -331.559090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.559090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.559090 (E_RNA) where: Base-Base interactions energy: -231.532 where: short stacking energy: -84.180 Base-Backbone interact. energy: -0.202 local terms energy: -99.824339 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -22.721 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: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -323.164289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.164289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.164289 (E_RNA) where: Base-Base interactions energy: -223.763 where: short stacking energy: -87.845 Base-Backbone interact. energy: -0.241 local terms energy: -99.160470 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -294.117564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.117564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.117564 (E_RNA) where: Base-Base interactions energy: -201.494 where: short stacking energy: -93.397 Base-Backbone interact. energy: -0.359 local terms energy: -92.264278 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -16.514 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -245.699629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.699629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.699629 (E_RNA) where: Base-Base interactions energy: -167.204 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.346 local terms energy: -78.149181 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: 0.576 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -176.451785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.451785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.451785 (E_RNA) where: Base-Base interactions energy: -93.505 where: short stacking energy: -48.223 Base-Backbone interact. energy: -0.184 local terms energy: -82.762485 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -112.053709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.053709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.053709 (E_RNA) where: Base-Base interactions energy: -47.430 where: short stacking energy: -38.890 Base-Backbone interact. energy: -0.708 local terms energy: -63.914745 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -0.483 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: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -379.596876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.596876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.596876 (E_RNA) where: Base-Base interactions energy: -268.540 where: short stacking energy: -104.118 Base-Backbone interact. energy: -0.220 local terms energy: -110.837764 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -25.389 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: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -350.169862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.169862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.169862 (E_RNA) where: Base-Base interactions energy: -233.350 where: short stacking energy: -96.024 Base-Backbone interact. energy: -0.390 local terms energy: -116.429446 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -16.387 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: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -336.458193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.458193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.458193 (E_RNA) where: Base-Base interactions energy: -224.163 where: short stacking energy: -93.572 Base-Backbone interact. energy: -0.894 local terms energy: -111.400968 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -19.188 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -353.472924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.472924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.472924 (E_RNA) where: Base-Base interactions energy: -235.345 where: short stacking energy: -100.932 Base-Backbone interact. energy: -0.377 local terms energy: -117.751592 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -329.194254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.194254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.194254 (E_RNA) where: Base-Base interactions energy: -227.464 where: short stacking energy: -95.138 Base-Backbone interact. energy: -0.080 local terms energy: -101.650202 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -334.286680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.286680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.286680 (E_RNA) where: Base-Base interactions energy: -229.181 where: short stacking energy: -91.700 Base-Backbone interact. energy: -0.151 local terms energy: -104.955127 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -280.507644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.507644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.507644 (E_RNA) where: Base-Base interactions energy: -188.590 where: short stacking energy: -79.294 Base-Backbone interact. energy: -0.970 local terms energy: -90.947658 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -14.689 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: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -273.351022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.351022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.351022 (E_RNA) where: Base-Base interactions energy: -172.846 where: short stacking energy: -74.036 Base-Backbone interact. energy: -0.580 local terms energy: -99.925048 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -169.715122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.715122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.715122 (E_RNA) where: Base-Base interactions energy: -88.917 where: short stacking energy: -41.145 Base-Backbone interact. energy: -1.793 local terms energy: -79.005673 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -123.867523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.867523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.867523 (E_RNA) where: Base-Base interactions energy: -61.708 where: short stacking energy: -49.457 Base-Backbone interact. energy: -0.276 local terms energy: -61.882904 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -7.188 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: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -383.449341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.449341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.449341 (E_RNA) where: Base-Base interactions energy: -263.393 where: short stacking energy: -107.286 Base-Backbone interact. energy: -0.630 local terms energy: -119.426799 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -351.464377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.464377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.464377 (E_RNA) where: Base-Base interactions energy: -241.704 where: short stacking energy: -107.880 Base-Backbone interact. energy: -0.089 local terms energy: -109.671987 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -350.998368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.998368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.998368 (E_RNA) where: Base-Base interactions energy: -240.684 where: short stacking energy: -112.323 Base-Backbone interact. energy: -0.348 local terms energy: -109.966892 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -16.980 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: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -340.420854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.420854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.420854 (E_RNA) where: Base-Base interactions energy: -229.564 where: short stacking energy: -90.301 Base-Backbone interact. energy: -0.881 local terms energy: -109.975073 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -341.751834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.751834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.751834 (E_RNA) where: Base-Base interactions energy: -235.647 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.102 local terms energy: -106.002720 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -320.025579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.025579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.025579 (E_RNA) where: Base-Base interactions energy: -231.762 where: short stacking energy: -86.473 Base-Backbone interact. energy: -0.222 local terms energy: -88.041915 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -280.673220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.673220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.673220 (E_RNA) where: Base-Base interactions energy: -186.050 where: short stacking energy: -73.748 Base-Backbone interact. energy: -1.177 local terms energy: -93.446181 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -10.740 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: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -263.677988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.677988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.677988 (E_RNA) where: Base-Base interactions energy: -183.828 where: short stacking energy: -74.018 Base-Backbone interact. energy: -0.467 local terms energy: -79.382771 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -2.248 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -155.271461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.271461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.271461 (E_RNA) where: Base-Base interactions energy: -88.149 where: short stacking energy: -61.772 Base-Backbone interact. energy: -0.219 local terms energy: -66.902900 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -7.690 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: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -131.672901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.672901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.672901 (E_RNA) where: Base-Base interactions energy: -58.131 where: short stacking energy: -35.310 Base-Backbone interact. energy: 0.094 local terms energy: -73.635342 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -9.022 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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -358.386509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.386509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.386509 (E_RNA) where: Base-Base interactions energy: -243.382 where: short stacking energy: -112.528 Base-Backbone interact. energy: -0.236 local terms energy: -114.768761 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -367.523376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.523376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.523376 (E_RNA) where: Base-Base interactions energy: -257.074 where: short stacking energy: -97.628 Base-Backbone interact. energy: 0.276 local terms energy: -110.725622 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -355.369410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.369410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.369410 (E_RNA) where: Base-Base interactions energy: -246.880 where: short stacking energy: -97.418 Base-Backbone interact. energy: -0.363 local terms energy: -108.127351 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -341.225379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.225379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.225379 (E_RNA) where: Base-Base interactions energy: -236.158 where: short stacking energy: -104.076 Base-Backbone interact. energy: -0.299 local terms energy: -104.768966 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -346.010741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.010741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.010741 (E_RNA) where: Base-Base interactions energy: -243.956 where: short stacking energy: -96.974 Base-Backbone interact. energy: -0.094 local terms energy: -101.960624 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -331.543347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.543347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.543347 (E_RNA) where: Base-Base interactions energy: -231.481 where: short stacking energy: -85.729 Base-Backbone interact. energy: 0.247 local terms energy: -100.309780 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -268.951452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.951452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.951452 (E_RNA) where: Base-Base interactions energy: -172.067 where: short stacking energy: -78.424 Base-Backbone interact. energy: -2.215 local terms energy: -94.668765 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -254.439700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.439700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.439700 (E_RNA) where: Base-Base interactions energy: -153.455 where: short stacking energy: -63.343 Base-Backbone interact. energy: 0.250 local terms energy: -101.235071 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -168.678700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.678700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.678700 (E_RNA) where: Base-Base interactions energy: -87.432 where: short stacking energy: -55.637 Base-Backbone interact. energy: 1.203 local terms energy: -82.449192 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -8.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -115.979420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.979420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.979420 (E_RNA) where: Base-Base interactions energy: -63.499 where: short stacking energy: -29.589 Base-Backbone interact. energy: -0.485 local terms energy: -51.995402 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: 4.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -356.468248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.468248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.468248 (E_RNA) where: Base-Base interactions energy: -234.919 where: short stacking energy: -104.127 Base-Backbone interact. energy: -0.008 local terms energy: -121.540591 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -30.030 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: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -377.604819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.604819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.604819 (E_RNA) where: Base-Base interactions energy: -262.686 where: short stacking energy: -99.546 Base-Backbone interact. energy: -0.974 local terms energy: -113.945352 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -17.182 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -344.787109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.787109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.787109 (E_RNA) where: Base-Base interactions energy: -240.580 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.414 local terms energy: -103.793558 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -347.031545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.031545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.031545 (E_RNA) where: Base-Base interactions energy: -243.583 where: short stacking energy: -89.967 Base-Backbone interact. energy: 2.205 local terms energy: -105.653743 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -327.590660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.590660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.590660 (E_RNA) where: Base-Base interactions energy: -220.632 where: short stacking energy: -98.068 Base-Backbone interact. energy: -0.027 local terms energy: -106.931431 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -317.419246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.419246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.419246 (E_RNA) where: Base-Base interactions energy: -225.006 where: short stacking energy: -79.590 Base-Backbone interact. energy: -1.100 local terms energy: -91.312768 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -277.347528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.347528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.347528 (E_RNA) where: Base-Base interactions energy: -179.461 where: short stacking energy: -91.420 Base-Backbone interact. energy: -0.834 local terms energy: -97.052991 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -22.409 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -262.599676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.599676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.599676 (E_RNA) where: Base-Base interactions energy: -176.106 where: short stacking energy: -65.919 Base-Backbone interact. energy: -0.402 local terms energy: -86.092254 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -166.690579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.690579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.690579 (E_RNA) where: Base-Base interactions energy: -90.422 where: short stacking energy: -48.822 Base-Backbone interact. energy: -0.272 local terms energy: -75.996013 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -12.249 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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -119.131653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.131653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.131653 (E_RNA) where: Base-Base interactions energy: -50.553 where: short stacking energy: -50.553 Base-Backbone interact. energy: 0.675 local terms energy: -69.254013 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -387.682001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.682001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.682001 (E_RNA) where: Base-Base interactions energy: -271.540 where: short stacking energy: -105.098 Base-Backbone interact. energy: -0.114 local terms energy: -116.027912 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.807 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: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -349.798338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.798338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.798338 (E_RNA) where: Base-Base interactions energy: -236.702 where: short stacking energy: -108.868 Base-Backbone interact. energy: -0.066 local terms energy: -113.030620 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -350.457683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.457683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.457683 (E_RNA) where: Base-Base interactions energy: -242.007 where: short stacking energy: -92.556 Base-Backbone interact. energy: 0.646 local terms energy: -109.096297 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -346.888402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.888402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.888402 (E_RNA) where: Base-Base interactions energy: -251.831 where: short stacking energy: -96.324 Base-Backbone interact. energy: -1.058 local terms energy: -93.999648 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -335.247527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.247527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.247527 (E_RNA) where: Base-Base interactions energy: -227.643 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.787 local terms energy: -106.817142 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -33.004 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: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -328.363499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.363499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.363499 (E_RNA) where: Base-Base interactions energy: -224.912 where: short stacking energy: -84.916 Base-Backbone interact. energy: -0.296 local terms energy: -103.155284 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -26.223 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: 190 Temperature: 1.200000 Total energy: -284.131078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.131078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.131078 (E_RNA) where: Base-Base interactions energy: -186.172 where: short stacking energy: -76.613 Base-Backbone interact. energy: -1.090 local terms energy: -96.868183 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -274.682744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.682744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.682744 (E_RNA) where: Base-Base interactions energy: -176.846 where: short stacking energy: -83.341 Base-Backbone interact. energy: -1.123 local terms energy: -96.713724 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -131.833020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.833020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.833020 (E_RNA) where: Base-Base interactions energy: -62.577 where: short stacking energy: -46.277 Base-Backbone interact. energy: -0.435 local terms energy: -68.821892 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -4.283 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: 190 Temperature: 1.350000 Total energy: -103.174317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.174317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.174317 (E_RNA) where: Base-Base interactions energy: -33.213 where: short stacking energy: -29.080 Base-Backbone interact. energy: -0.254 local terms energy: -69.708069 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: 0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -383.779182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.779182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.779182 (E_RNA) where: Base-Base interactions energy: -271.610 where: short stacking energy: -109.677 Base-Backbone interact. energy: -0.520 local terms energy: -111.648991 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -355.952054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.952054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.952054 (E_RNA) where: Base-Base interactions energy: -252.377 where: short stacking energy: -101.038 Base-Backbone interact. energy: -0.055 local terms energy: -103.519948 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -12.889 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: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -351.370452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.370452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.370452 (E_RNA) where: Base-Base interactions energy: -238.291 where: short stacking energy: -114.560 Base-Backbone interact. energy: -0.111 local terms energy: -112.968623 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -355.398592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.398592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.398592 (E_RNA) where: Base-Base interactions energy: -243.733 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.143 local terms energy: -111.521939 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -29.053 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: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -340.763426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.763426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.763426 (E_RNA) where: Base-Base interactions energy: -234.281 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.355 local terms energy: -106.127290 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -328.219705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.219705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.219705 (E_RNA) where: Base-Base interactions energy: -220.956 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.557 local terms energy: -106.706674 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -259.265914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.265914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.265914 (E_RNA) where: Base-Base interactions energy: -163.062 where: short stacking energy: -72.567 Base-Backbone interact. energy: -0.389 local terms energy: -95.815462 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -14.563 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: 191 Temperature: 1.250000 Total energy: -263.358868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.358868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.358868 (E_RNA) where: Base-Base interactions energy: -170.154 where: short stacking energy: -76.824 Base-Backbone interact. energy: -0.057 local terms energy: -93.147636 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -17.378 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: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -148.518456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.518456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.518456 (E_RNA) where: Base-Base interactions energy: -70.053 where: short stacking energy: -48.521 Base-Backbone interact. energy: -0.057 local terms energy: -78.408455 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -7.332 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: 191 Temperature: 1.350000 Total energy: -116.163211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.163211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.163211 (E_RNA) where: Base-Base interactions energy: -45.177 where: short stacking energy: -31.795 Base-Backbone interact. energy: -0.486 local terms energy: -70.499944 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: 3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -365.380417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.380417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.380417 (E_RNA) where: Base-Base interactions energy: -262.708 where: short stacking energy: -103.268 Base-Backbone interact. energy: -0.215 local terms energy: -102.457010 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -384.467003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.467003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.467003 (E_RNA) where: Base-Base interactions energy: -271.538 where: short stacking energy: -99.549 Base-Backbone interact. energy: -0.090 local terms energy: -112.839184 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -360.002787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.002787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.002787 (E_RNA) where: Base-Base interactions energy: -253.916 where: short stacking energy: -100.525 Base-Backbone interact. energy: -0.162 local terms energy: -105.923925 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -27.184 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: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -345.183240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.183240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.183240 (E_RNA) where: Base-Base interactions energy: -235.010 where: short stacking energy: -111.571 Base-Backbone interact. energy: 0.228 local terms energy: -110.401860 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -18.371 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -332.670517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.670517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.670517 (E_RNA) where: Base-Base interactions energy: -223.393 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.393 local terms energy: -108.884443 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -338.257200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.257200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.257200 (E_RNA) where: Base-Base interactions energy: -225.307 where: short stacking energy: -106.876 Base-Backbone interact. energy: -0.169 local terms energy: -112.780891 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -263.399479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.399479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.399479 (E_RNA) where: Base-Base interactions energy: -179.525 where: short stacking energy: -81.887 Base-Backbone interact. energy: 0.361 local terms energy: -84.235767 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -231.425782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.425782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.425782 (E_RNA) where: Base-Base interactions energy: -145.142 where: short stacking energy: -71.118 Base-Backbone interact. energy: 0.398 local terms energy: -86.680960 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -12.436 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -122.352721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.352721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.352721 (E_RNA) where: Base-Base interactions energy: -47.241 where: short stacking energy: -39.347 Base-Backbone interact. energy: -0.560 local terms energy: -74.551137 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: 1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -117.100331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.100331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.100331 (E_RNA) where: Base-Base interactions energy: -49.891 where: short stacking energy: -41.914 Base-Backbone interact. energy: -0.903 local terms energy: -66.306210 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -12.616 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: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -366.731459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.731459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.731459 (E_RNA) where: Base-Base interactions energy: -249.013 where: short stacking energy: -96.961 Base-Backbone interact. energy: -0.515 local terms energy: -117.202734 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -26.658 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -388.923845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.923845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.923845 (E_RNA) where: Base-Base interactions energy: -267.430 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.883 local terms energy: -120.611444 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -352.468578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.468578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.468578 (E_RNA) where: Base-Base interactions energy: -232.740 where: short stacking energy: -103.394 Base-Backbone interact. energy: -0.791 local terms energy: -118.937620 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -32.030 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -336.439434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.439434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.439434 (E_RNA) where: Base-Base interactions energy: -224.124 where: short stacking energy: -89.532 Base-Backbone interact. energy: -0.886 local terms energy: -111.429902 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -325.805660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.805660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.805660 (E_RNA) where: Base-Base interactions energy: -223.208 where: short stacking energy: -94.055 Base-Backbone interact. energy: -1.474 local terms energy: -101.123348 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -22.334 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -270.596025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.596025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.596025 (E_RNA) where: Base-Base interactions energy: -178.853 where: short stacking energy: -73.806 Base-Backbone interact. energy: -0.376 local terms energy: -91.366429 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -11.429 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -301.701770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.701770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.701770 (E_RNA) where: Base-Base interactions energy: -192.673 where: short stacking energy: -80.857 Base-Backbone interact. energy: -0.114 local terms energy: -108.914611 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -13.056 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: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -222.555270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.555270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.555270 (E_RNA) where: Base-Base interactions energy: -132.662 where: short stacking energy: -80.157 Base-Backbone interact. energy: -0.491 local terms energy: -89.402158 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -16.509 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: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -125.293311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.293311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.293311 (E_RNA) where: Base-Base interactions energy: -51.891 where: short stacking energy: -49.623 Base-Backbone interact. energy: -0.934 local terms energy: -72.468521 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -114.705755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.705755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.705755 (E_RNA) where: Base-Base interactions energy: -37.977 where: short stacking energy: -37.977 Base-Backbone interact. energy: -0.134 local terms energy: -76.594588 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -3.450 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: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -386.855737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.855737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.855737 (E_RNA) where: Base-Base interactions energy: -268.602 where: short stacking energy: -109.430 Base-Backbone interact. energy: -0.641 local terms energy: -117.612393 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -354.126111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.126111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.126111 (E_RNA) where: Base-Base interactions energy: -243.754 where: short stacking energy: -95.224 Base-Backbone interact. energy: -0.440 local terms energy: -109.932018 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -352.990319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.990319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.990319 (E_RNA) where: Base-Base interactions energy: -247.199 where: short stacking energy: -100.373 Base-Backbone interact. energy: -0.276 local terms energy: -105.515119 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -29.299 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -329.703872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.703872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.703872 (E_RNA) where: Base-Base interactions energy: -228.917 where: short stacking energy: -82.069 Base-Backbone interact. energy: -0.242 local terms energy: -100.544710 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -322.974241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.974241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.974241 (E_RNA) where: Base-Base interactions energy: -210.207 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.024 local terms energy: -112.743576 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -272.419853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.419853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.419853 (E_RNA) where: Base-Base interactions energy: -181.064 where: short stacking energy: -72.832 Base-Backbone interact. energy: -0.506 local terms energy: -90.850189 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -301.732105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.732105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.732105 (E_RNA) where: Base-Base interactions energy: -205.054 where: short stacking energy: -85.946 Base-Backbone interact. energy: 2.519 local terms energy: -99.197145 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -242.624621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.624621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.624621 (E_RNA) where: Base-Base interactions energy: -154.097 where: short stacking energy: -71.294 Base-Backbone interact. energy: -0.011 local terms energy: -88.516125 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -16.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -160.927209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.927209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.927209 (E_RNA) where: Base-Base interactions energy: -90.475 where: short stacking energy: -54.720 Base-Backbone interact. energy: -0.268 local terms energy: -70.184819 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -9.988 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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -113.751346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.751346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.751346 (E_RNA) where: Base-Base interactions energy: -38.693 where: short stacking energy: -35.679 Base-Backbone interact. energy: -0.297 local terms energy: -74.761312 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -393.841245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.841245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.841245 (E_RNA) where: Base-Base interactions energy: -277.614 where: short stacking energy: -111.627 Base-Backbone interact. energy: -0.323 local terms energy: -115.904784 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -363.949113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.949113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.949113 (E_RNA) where: Base-Base interactions energy: -253.833 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.132 local terms energy: -109.983932 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -357.195004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.195004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.195004 (E_RNA) where: Base-Base interactions energy: -249.592 where: short stacking energy: -96.496 Base-Backbone interact. energy: -0.280 local terms energy: -107.322259 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -334.040606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.040606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.040606 (E_RNA) where: Base-Base interactions energy: -227.133 where: short stacking energy: -100.367 Base-Backbone interact. energy: -0.891 local terms energy: -106.016941 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -342.695930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.695930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.695930 (E_RNA) where: Base-Base interactions energy: -246.868 where: short stacking energy: -92.453 Base-Backbone interact. energy: -0.002 local terms energy: -95.826742 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -19.297 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: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -310.412100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.412100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.412100 (E_RNA) where: Base-Base interactions energy: -205.372 where: short stacking energy: -89.930 Base-Backbone interact. energy: 0.238 local terms energy: -105.278422 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -259.603692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.603692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.603692 (E_RNA) where: Base-Base interactions energy: -169.293 where: short stacking energy: -77.065 Base-Backbone interact. energy: -0.262 local terms energy: -90.049381 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -242.239148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.239148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.239148 (E_RNA) where: Base-Base interactions energy: -156.507 where: short stacking energy: -77.291 Base-Backbone interact. energy: -0.063 local terms energy: -85.669829 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -142.554715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.554715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.554715 (E_RNA) where: Base-Base interactions energy: -68.174 where: short stacking energy: -45.643 Base-Backbone interact. energy: -0.137 local terms energy: -74.243421 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -112.349930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.349930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.349930 (E_RNA) where: Base-Base interactions energy: -37.051 where: short stacking energy: -24.859 Base-Backbone interact. energy: -0.208 local terms energy: -75.091448 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -392.910277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.910277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.910277 (E_RNA) where: Base-Base interactions energy: -271.072 where: short stacking energy: -101.996 Base-Backbone interact. energy: -0.167 local terms energy: -121.671341 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -362.564835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.564835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.564835 (E_RNA) where: Base-Base interactions energy: -249.663 where: short stacking energy: -99.803 Base-Backbone interact. energy: 0.206 local terms energy: -113.107317 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -353.446569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.446569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.446569 (E_RNA) where: Base-Base interactions energy: -243.731 where: short stacking energy: -96.588 Base-Backbone interact. energy: -0.453 local terms energy: -109.261697 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -332.525466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.525466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.525466 (E_RNA) where: Base-Base interactions energy: -225.120 where: short stacking energy: -95.340 Base-Backbone interact. energy: -0.548 local terms energy: -106.857073 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -11.061 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: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -329.725111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.725111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.725111 (E_RNA) where: Base-Base interactions energy: -223.656 where: short stacking energy: -84.434 Base-Backbone interact. energy: -0.117 local terms energy: -105.952851 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -20.952 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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -318.127791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.127791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.127791 (E_RNA) where: Base-Base interactions energy: -206.751 where: short stacking energy: -99.992 Base-Backbone interact. energy: -0.259 local terms energy: -111.118244 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -277.698871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.698871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.698871 (E_RNA) where: Base-Base interactions energy: -189.536 where: short stacking energy: -71.545 Base-Backbone interact. energy: 1.180 local terms energy: -89.342612 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -14.663 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: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -257.354716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.354716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.354716 (E_RNA) where: Base-Base interactions energy: -174.355 where: short stacking energy: -75.395 Base-Backbone interact. energy: -0.119 local terms energy: -82.881542 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -11.759 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: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -123.833827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.833827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.833827 (E_RNA) where: Base-Base interactions energy: -53.352 where: short stacking energy: -39.669 Base-Backbone interact. energy: -0.109 local terms energy: -70.372990 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -119.109847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.109847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.109847 (E_RNA) where: Base-Base interactions energy: -57.910 where: short stacking energy: -43.021 Base-Backbone interact. energy: -0.204 local terms energy: -60.995882 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -389.899679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.899679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.899679 (E_RNA) where: Base-Base interactions energy: -271.540 where: short stacking energy: -105.890 Base-Backbone interact. energy: -1.227 local terms energy: -117.132149 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -358.694319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.694319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.694319 (E_RNA) where: Base-Base interactions energy: -251.169 where: short stacking energy: -98.602 Base-Backbone interact. energy: -0.338 local terms energy: -107.187122 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -356.925182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.925182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.925182 (E_RNA) where: Base-Base interactions energy: -240.541 where: short stacking energy: -113.016 Base-Backbone interact. energy: -2.167 local terms energy: -114.217399 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -316.598671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.598671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.598671 (E_RNA) where: Base-Base interactions energy: -209.079 where: short stacking energy: -78.752 Base-Backbone interact. energy: 1.092 local terms energy: -108.611778 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -19.132 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: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -321.019220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.019220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.019220 (E_RNA) where: Base-Base interactions energy: -218.822 where: short stacking energy: -87.355 Base-Backbone interact. energy: -0.061 local terms energy: -102.135864 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -287.701472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.701472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.701472 (E_RNA) where: Base-Base interactions energy: -201.246 where: short stacking energy: -78.001 Base-Backbone interact. energy: -0.180 local terms energy: -86.275371 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -299.410364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.410364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.410364 (E_RNA) where: Base-Base interactions energy: -205.439 where: short stacking energy: -98.781 Base-Backbone interact. energy: 0.182 local terms energy: -94.154203 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.255 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: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -275.004334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.004334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.004334 (E_RNA) where: Base-Base interactions energy: -173.126 where: short stacking energy: -78.210 Base-Backbone interact. energy: -2.086 local terms energy: -99.791925 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -126.439368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.439368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.439368 (E_RNA) where: Base-Base interactions energy: -43.051 where: short stacking energy: -40.754 Base-Backbone interact. energy: -0.063 local terms energy: -83.326066 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -11.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -121.157026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.157026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.157026 (E_RNA) where: Base-Base interactions energy: -49.556 where: short stacking energy: -36.924 Base-Backbone interact. energy: -0.201 local terms energy: -71.400715 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -388.334387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.334387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.334387 (E_RNA) where: Base-Base interactions energy: -265.127 where: short stacking energy: -107.910 Base-Backbone interact. energy: -0.473 local terms energy: -122.734388 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -31.584 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -357.788690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.788690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.788690 (E_RNA) where: Base-Base interactions energy: -245.249 where: short stacking energy: -99.115 Base-Backbone interact. energy: -0.879 local terms energy: -111.660547 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -357.879642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.879642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.879642 (E_RNA) where: Base-Base interactions energy: -246.223 where: short stacking energy: -92.476 Base-Backbone interact. energy: -0.252 local terms energy: -111.404337 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -21.307 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: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -307.702449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.702449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.702449 (E_RNA) where: Base-Base interactions energy: -212.421 where: short stacking energy: -82.839 Base-Backbone interact. energy: -0.213 local terms energy: -95.067807 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -19.226 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -325.227840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.227840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.227840 (E_RNA) where: Base-Base interactions energy: -220.945 where: short stacking energy: -104.159 Base-Backbone interact. energy: -0.266 local terms energy: -104.017314 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -292.985181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.985181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.985181 (E_RNA) where: Base-Base interactions energy: -194.560 where: short stacking energy: -78.939 Base-Backbone interact. energy: -0.532 local terms energy: -97.892909 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -259.020443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.020443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.020443 (E_RNA) where: Base-Base interactions energy: -174.297 where: short stacking energy: -80.806 Base-Backbone interact. energy: -0.111 local terms energy: -84.612458 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -293.334221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.334221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.334221 (E_RNA) where: Base-Base interactions energy: -196.005 where: short stacking energy: -76.772 Base-Backbone interact. energy: -0.315 local terms energy: -97.013665 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -124.476163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.476163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.476163 (E_RNA) where: Base-Base interactions energy: -56.935 where: short stacking energy: -48.287 Base-Backbone interact. energy: 0.130 local terms energy: -67.670782 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -105.374823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.374823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.374823 (E_RNA) where: Base-Base interactions energy: -35.162 where: short stacking energy: -32.348 Base-Backbone interact. energy: -0.241 local terms energy: -69.971084 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: 3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -396.354225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.354225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.354225 (E_RNA) where: Base-Base interactions energy: -274.858 where: short stacking energy: -113.286 Base-Backbone interact. energy: -0.865 local terms energy: -120.630921 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -368.566232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.566232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.566232 (E_RNA) where: Base-Base interactions energy: -261.192 where: short stacking energy: -100.394 Base-Backbone interact. energy: -0.448 local terms energy: -106.926249 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -353.008585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.008585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.008585 (E_RNA) where: Base-Base interactions energy: -242.543 where: short stacking energy: -95.490 Base-Backbone interact. energy: -0.327 local terms energy: -110.138775 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -334.289598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.289598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.289598 (E_RNA) where: Base-Base interactions energy: -223.018 where: short stacking energy: -106.489 Base-Backbone interact. energy: -0.016 local terms energy: -111.254637 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -327.352561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.352561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.352561 (E_RNA) where: Base-Base interactions energy: -222.457 where: short stacking energy: -85.826 Base-Backbone interact. energy: -0.867 local terms energy: -104.028444 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -278.171595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.171595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.171595 (E_RNA) where: Base-Base interactions energy: -180.964 where: short stacking energy: -84.467 Base-Backbone interact. energy: -1.815 local terms energy: -95.392828 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -277.136768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.136768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.136768 (E_RNA) where: Base-Base interactions energy: -184.023 where: short stacking energy: -69.123 Base-Backbone interact. energy: -0.143 local terms energy: -92.970837 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -11.560 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: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -316.985758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.985758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.985758 (E_RNA) where: Base-Base interactions energy: -213.333 where: short stacking energy: -87.431 Base-Backbone interact. energy: -0.324 local terms energy: -103.328810 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -13.198 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -124.241991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.241991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.241991 (E_RNA) where: Base-Base interactions energy: -59.437 where: short stacking energy: -52.924 Base-Backbone interact. energy: -0.242 local terms energy: -64.562927 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -104.623103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.623103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.623103 (E_RNA) where: Base-Base interactions energy: -41.537 where: short stacking energy: -26.914 Base-Backbone interact. energy: -0.489 local terms energy: -62.597196 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: 5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -390.586416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.586416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.586416 (E_RNA) where: Base-Base interactions energy: -266.296 where: short stacking energy: -107.888 Base-Backbone interact. energy: 0.075 local terms energy: -124.365179 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -365.521968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.521968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.521968 (E_RNA) where: Base-Base interactions energy: -250.514 where: short stacking energy: -103.646 Base-Backbone interact. energy: -1.045 local terms energy: -113.962254 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -358.535361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.535361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.535361 (E_RNA) where: Base-Base interactions energy: -246.009 where: short stacking energy: -98.810 Base-Backbone interact. energy: -0.345 local terms energy: -112.181499 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -28.176 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -333.131869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.131869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.131869 (E_RNA) where: Base-Base interactions energy: -225.742 where: short stacking energy: -102.884 Base-Backbone interact. energy: -0.579 local terms energy: -106.811204 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -342.524054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.524054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.524054 (E_RNA) where: Base-Base interactions energy: -241.167 where: short stacking energy: -97.246 Base-Backbone interact. energy: -0.339 local terms energy: -101.018396 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -15.911 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -280.194664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.194664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.194664 (E_RNA) where: Base-Base interactions energy: -184.176 where: short stacking energy: -97.094 Base-Backbone interact. energy: -0.462 local terms energy: -95.556888 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -279.834671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.834671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.834671 (E_RNA) where: Base-Base interactions energy: -185.057 where: short stacking energy: -68.616 Base-Backbone interact. energy: 1.491 local terms energy: -96.268994 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -256.495567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.495567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.495567 (E_RNA) where: Base-Base interactions energy: -171.261 where: short stacking energy: -72.299 Base-Backbone interact. energy: -0.374 local terms energy: -84.860522 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -15.991 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: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -134.379450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.379450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.379450 (E_RNA) where: Base-Base interactions energy: -61.616 where: short stacking energy: -39.007 Base-Backbone interact. energy: -0.507 local terms energy: -72.256788 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: 4.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -115.288562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.288562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.288562 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -40.778 Base-Backbone interact. energy: 3.812 local terms energy: -73.988270 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -0.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -390.819495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.819495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.819495 (E_RNA) where: Base-Base interactions energy: -272.505 where: short stacking energy: -112.448 Base-Backbone interact. energy: -0.544 local terms energy: -117.770202 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -14.499 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: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -366.250239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.250239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.250239 (E_RNA) where: Base-Base interactions energy: -244.819 where: short stacking energy: -105.564 Base-Backbone interact. energy: -2.323 local terms energy: -119.108135 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -358.156981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.156981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.156981 (E_RNA) where: Base-Base interactions energy: -254.681 where: short stacking energy: -98.170 Base-Backbone interact. energy: -0.258 local terms energy: -103.217681 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -339.148532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.148532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.148532 (E_RNA) where: Base-Base interactions energy: -234.874 where: short stacking energy: -84.749 Base-Backbone interact. energy: -1.525 local terms energy: -102.748982 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -321.852333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.852333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.852333 (E_RNA) where: Base-Base interactions energy: -220.573 where: short stacking energy: -89.350 Base-Backbone interact. energy: 0.576 local terms energy: -101.856025 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -22.737 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: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -281.092236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.092236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.092236 (E_RNA) where: Base-Base interactions energy: -201.594 where: short stacking energy: -71.693 Base-Backbone interact. energy: -1.498 local terms energy: -78.000172 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -11.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -273.333030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.333030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.333030 (E_RNA) where: Base-Base interactions energy: -184.299 where: short stacking energy: -86.892 Base-Backbone interact. energy: -0.905 local terms energy: -88.129149 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -271.457630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.457630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.457630 (E_RNA) where: Base-Base interactions energy: -187.217 where: short stacking energy: -83.049 Base-Backbone interact. energy: -0.708 local terms energy: -83.532664 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -19.793 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: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -119.630788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.630788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.630788 (E_RNA) where: Base-Base interactions energy: -39.039 where: short stacking energy: -39.039 Base-Backbone interact. energy: -0.397 local terms energy: -80.195139 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -114.479040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.479040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.479040 (E_RNA) where: Base-Base interactions energy: -58.023 where: short stacking energy: -53.146 Base-Backbone interact. energy: -0.142 local terms energy: -56.314595 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -9.758 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -376.525667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.525667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.525667 (E_RNA) where: Base-Base interactions energy: -265.683 where: short stacking energy: -99.718 Base-Backbone interact. energy: -0.375 local terms energy: -110.467126 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -382.730747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.730747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.730747 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -106.802 Base-Backbone interact. energy: -0.957 local terms energy: -114.348729 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -16.388 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: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -369.989361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.989361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.989361 (E_RNA) where: Base-Base interactions energy: -252.544 where: short stacking energy: -103.948 Base-Backbone interact. energy: -0.163 local terms energy: -117.281887 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -349.651590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.651590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.651590 (E_RNA) where: Base-Base interactions energy: -241.190 where: short stacking energy: -96.229 Base-Backbone interact. energy: -0.079 local terms energy: -108.382276 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -330.724586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.724586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.724586 (E_RNA) where: Base-Base interactions energy: -226.872 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.052 local terms energy: -103.800932 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -281.433634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.433634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.433634 (E_RNA) where: Base-Base interactions energy: -194.858 where: short stacking energy: -87.607 Base-Backbone interact. energy: -0.140 local terms energy: -86.435684 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -284.333299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.333299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.333299 (E_RNA) where: Base-Base interactions energy: -178.503 where: short stacking energy: -100.292 Base-Backbone interact. energy: -0.002 local terms energy: -105.828730 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -13.667 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: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -260.824075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.824075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.824075 (E_RNA) where: Base-Base interactions energy: -157.769 where: short stacking energy: -65.580 Base-Backbone interact. energy: -0.368 local terms energy: -102.686913 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -123.122942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.122942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.122942 (E_RNA) where: Base-Base interactions energy: -41.097 where: short stacking energy: -32.303 Base-Backbone interact. energy: 0.555 local terms energy: -82.580792 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -120.277010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.277010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.277010 (E_RNA) where: Base-Base interactions energy: -40.530 where: short stacking energy: -39.452 Base-Backbone interact. energy: -0.343 local terms energy: -79.404144 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -382.048864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.048864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.048864 (E_RNA) where: Base-Base interactions energy: -260.168 where: short stacking energy: -103.079 Base-Backbone interact. energy: -1.967 local terms energy: -119.914202 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -29.057 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -380.769591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.769591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.769591 (E_RNA) where: Base-Base interactions energy: -265.237 where: short stacking energy: -97.444 Base-Backbone interact. energy: -0.825 local terms energy: -114.707463 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -15.660 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: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -358.789782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.789782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.789782 (E_RNA) where: Base-Base interactions energy: -255.556 where: short stacking energy: -101.284 Base-Backbone interact. energy: 0.156 local terms energy: -103.390090 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -345.083669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.083669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.083669 (E_RNA) where: Base-Base interactions energy: -247.452 where: short stacking energy: -95.495 Base-Backbone interact. energy: -1.216 local terms energy: -96.415527 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -337.495722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.495722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.495722 (E_RNA) where: Base-Base interactions energy: -233.383 where: short stacking energy: -84.655 Base-Backbone interact. energy: -0.756 local terms energy: -103.356790 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -259.497531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.497531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.497531 (E_RNA) where: Base-Base interactions energy: -162.546 where: short stacking energy: -70.003 Base-Backbone interact. energy: -0.103 local terms energy: -96.847871 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -280.690532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.690532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.690532 (E_RNA) where: Base-Base interactions energy: -185.276 where: short stacking energy: -75.104 Base-Backbone interact. energy: -0.485 local terms energy: -94.929756 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -268.495613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.495613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.495613 (E_RNA) where: Base-Base interactions energy: -163.112 where: short stacking energy: -74.146 Base-Backbone interact. energy: -0.447 local terms energy: -104.936063 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -18.208 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: 203 Temperature: 1.300000 Total energy: -148.002967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.002967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.002967 (E_RNA) where: Base-Base interactions energy: -84.232 where: short stacking energy: -46.658 Base-Backbone interact. energy: -0.555 local terms energy: -63.216544 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -5.277 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: 203 Temperature: 1.350000 Total energy: -171.310377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.310377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.310377 (E_RNA) where: Base-Base interactions energy: -82.382 where: short stacking energy: -43.615 Base-Backbone interact. energy: -0.476 local terms energy: -88.452794 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -10.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -377.982440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.982440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.982440 (E_RNA) where: Base-Base interactions energy: -261.363 where: short stacking energy: -91.285 Base-Backbone interact. energy: -1.775 local terms energy: -114.844712 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -386.090305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.090305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.090305 (E_RNA) where: Base-Base interactions energy: -270.275 where: short stacking energy: -104.684 Base-Backbone interact. energy: -0.740 local terms energy: -115.074686 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -344.866267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.866267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.866267 (E_RNA) where: Base-Base interactions energy: -243.053 where: short stacking energy: -93.424 Base-Backbone interact. energy: -1.674 local terms energy: -100.138571 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -24.254 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -360.112319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.112319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.112319 (E_RNA) where: Base-Base interactions energy: -246.255 where: short stacking energy: -94.052 Base-Backbone interact. energy: -0.273 local terms energy: -113.584961 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -334.560465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.560465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.560465 (E_RNA) where: Base-Base interactions energy: -228.193 where: short stacking energy: -90.104 Base-Backbone interact. energy: -0.286 local terms energy: -106.081709 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -269.126189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.126189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.126189 (E_RNA) where: Base-Base interactions energy: -176.463 where: short stacking energy: -81.046 Base-Backbone interact. energy: 1.693 local terms energy: -94.356429 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -17.000 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -296.270651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.270651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.270651 (E_RNA) where: Base-Base interactions energy: -204.894 where: short stacking energy: -73.783 Base-Backbone interact. energy: 1.024 local terms energy: -92.401020 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -267.257857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.257857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.257857 (E_RNA) where: Base-Base interactions energy: -170.905 where: short stacking energy: -80.833 Base-Backbone interact. energy: -0.237 local terms energy: -96.115416 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -10.029 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -163.710558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.710558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.710558 (E_RNA) where: Base-Base interactions energy: -86.728 where: short stacking energy: -45.913 Base-Backbone interact. energy: -0.316 local terms energy: -76.667477 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -9.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -168.514165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.514165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.514165 (E_RNA) where: Base-Base interactions energy: -94.331 where: short stacking energy: -52.285 Base-Backbone interact. energy: 0.182 local terms energy: -74.364538 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -377.421155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.421155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.421155 (E_RNA) where: Base-Base interactions energy: -263.819 where: short stacking energy: -101.895 Base-Backbone interact. energy: -0.876 local terms energy: -112.726378 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -348.462832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.462832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.462832 (E_RNA) where: Base-Base interactions energy: -242.793 where: short stacking energy: -90.441 Base-Backbone interact. energy: -1.314 local terms energy: -104.355170 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -370.944633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.944633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.944633 (E_RNA) where: Base-Base interactions energy: -255.011 where: short stacking energy: -98.788 Base-Backbone interact. energy: -0.165 local terms energy: -115.767718 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -22.602 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -349.889134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.889134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.889134 (E_RNA) where: Base-Base interactions energy: -248.016 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.801 local terms energy: -101.072829 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -338.409779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.409779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.409779 (E_RNA) where: Base-Base interactions energy: -230.287 where: short stacking energy: -87.334 Base-Backbone interact. energy: -0.148 local terms energy: -107.975385 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -269.730302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.730302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.730302 (E_RNA) where: Base-Base interactions energy: -175.188 where: short stacking energy: -72.968 Base-Backbone interact. energy: -1.290 local terms energy: -93.252121 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -15.883 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: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -262.886703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.886703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.886703 (E_RNA) where: Base-Base interactions energy: -156.922 where: short stacking energy: -88.105 Base-Backbone interact. energy: -0.114 local terms energy: -105.850679 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -263.574605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.574605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.574605 (E_RNA) where: Base-Base interactions energy: -166.627 where: short stacking energy: -76.339 Base-Backbone interact. energy: -0.670 local terms energy: -96.277479 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -126.265188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.265188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.265188 (E_RNA) where: Base-Base interactions energy: -57.822 where: short stacking energy: -41.015 Base-Backbone interact. energy: -1.542 local terms energy: -66.900540 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -149.773141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.773141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.773141 (E_RNA) where: Base-Base interactions energy: -84.369 where: short stacking energy: -42.532 Base-Backbone interact. energy: -0.229 local terms energy: -65.175569 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -1.554 tors. eta vs tors. theta energy: -2.178 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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -377.594559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.594559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.594559 (E_RNA) where: Base-Base interactions energy: -265.403 where: short stacking energy: -102.372 Base-Backbone interact. energy: -0.277 local terms energy: -111.914116 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -344.923119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.923119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923119 (E_RNA) where: Base-Base interactions energy: -236.639 where: short stacking energy: -95.048 Base-Backbone interact. energy: 1.547 local terms energy: -109.830382 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -379.118097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.118097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.118097 (E_RNA) where: Base-Base interactions energy: -274.924 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.411 local terms energy: -103.783290 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -351.518053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.518053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.518053 (E_RNA) where: Base-Base interactions energy: -244.821 where: short stacking energy: -93.196 Base-Backbone interact. energy: -0.363 local terms energy: -106.334504 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -335.349860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.349860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.349860 (E_RNA) where: Base-Base interactions energy: -239.435 where: short stacking energy: -87.531 Base-Backbone interact. energy: -0.419 local terms energy: -95.495416 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -10.798 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: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -309.520101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.520101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.520101 (E_RNA) where: Base-Base interactions energy: -211.716 where: short stacking energy: -90.386 Base-Backbone interact. energy: -0.178 local terms energy: -97.626338 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -299.877310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.877310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.877310 (E_RNA) where: Base-Base interactions energy: -205.901 where: short stacking energy: -79.144 Base-Backbone interact. energy: -0.450 local terms energy: -93.526247 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -252.004647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.004647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.004647 (E_RNA) where: Base-Base interactions energy: -160.408 where: short stacking energy: -79.916 Base-Backbone interact. energy: -0.295 local terms energy: -91.301664 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -20.343 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: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -172.231944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.231944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.231944 (E_RNA) where: Base-Base interactions energy: -93.336 where: short stacking energy: -50.565 Base-Backbone interact. energy: -0.157 local terms energy: -78.738517 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -2.289 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: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -107.747834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.747834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.747834 (E_RNA) where: Base-Base interactions energy: -31.942 where: short stacking energy: -21.290 Base-Backbone interact. energy: -0.572 local terms energy: -75.234476 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -15.938 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: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -369.746089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.746089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.746089 (E_RNA) where: Base-Base interactions energy: -251.948 where: short stacking energy: -101.935 Base-Backbone interact. energy: -2.323 local terms energy: -115.475090 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -26.726 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: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -377.207870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.207870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.207870 (E_RNA) where: Base-Base interactions energy: -266.190 where: short stacking energy: -106.791 Base-Backbone interact. energy: -0.505 local terms energy: -110.512914 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.607 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: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -351.477762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.477762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.477762 (E_RNA) where: Base-Base interactions energy: -236.532 where: short stacking energy: -103.949 Base-Backbone interact. energy: -0.396 local terms energy: -114.549913 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -343.753228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.753228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.753228 (E_RNA) where: Base-Base interactions energy: -237.590 where: short stacking energy: -87.926 Base-Backbone interact. energy: -2.113 local terms energy: -104.049761 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -359.170989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.170989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.170989 (E_RNA) where: Base-Base interactions energy: -251.768 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.815 local terms energy: -106.587886 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -319.303081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.303081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.303081 (E_RNA) where: Base-Base interactions energy: -208.908 where: short stacking energy: -101.859 Base-Backbone interact. energy: -0.707 local terms energy: -109.688136 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -13.942 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: 207 Temperature: 1.200000 Total energy: -272.997206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.997206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.997206 (E_RNA) where: Base-Base interactions energy: -195.850 where: short stacking energy: -75.996 Base-Backbone interact. energy: -0.011 local terms energy: -77.135530 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -230.037604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.037604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.037604 (E_RNA) where: Base-Base interactions energy: -129.111 where: short stacking energy: -69.461 Base-Backbone interact. energy: -1.281 local terms energy: -99.645489 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -205.610959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.610959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.610959 (E_RNA) where: Base-Base interactions energy: -130.608 where: short stacking energy: -62.525 Base-Backbone interact. energy: -0.238 local terms energy: -74.764990 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -5.104 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -117.818321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.818321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.818321 (E_RNA) where: Base-Base interactions energy: -49.309 where: short stacking energy: -36.787 Base-Backbone interact. energy: -0.183 local terms energy: -68.326211 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -6.628 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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -374.355263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.355263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.355263 (E_RNA) where: Base-Base interactions energy: -258.295 where: short stacking energy: -103.873 Base-Backbone interact. energy: -0.840 local terms energy: -115.219918 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -378.800142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.800142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.800142 (E_RNA) where: Base-Base interactions energy: -268.449 where: short stacking energy: -110.570 Base-Backbone interact. energy: -0.428 local terms energy: -109.923322 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -347.383283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.383283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.383283 (E_RNA) where: Base-Base interactions energy: -237.054 where: short stacking energy: -100.311 Base-Backbone interact. energy: -0.026 local terms energy: -110.303280 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -338.148046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.148046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.148046 (E_RNA) where: Base-Base interactions energy: -239.865 where: short stacking energy: -91.316 Base-Backbone interact. energy: -0.291 local terms energy: -97.992271 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -346.583403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.583403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.583403 (E_RNA) where: Base-Base interactions energy: -241.392 where: short stacking energy: -91.269 Base-Backbone interact. energy: 1.809 local terms energy: -107.000287 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -308.948163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.948163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.948163 (E_RNA) where: Base-Base interactions energy: -208.654 where: short stacking energy: -104.171 Base-Backbone interact. energy: -0.011 local terms energy: -100.283273 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -232.209155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.209155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.209155 (E_RNA) where: Base-Base interactions energy: -144.760 where: short stacking energy: -87.417 Base-Backbone interact. energy: -0.195 local terms energy: -87.253934 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -16.910 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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -291.176268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.176268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.176268 (E_RNA) where: Base-Base interactions energy: -201.547 where: short stacking energy: -75.952 Base-Backbone interact. energy: 1.262 local terms energy: -90.891098 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -200.047129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.047129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.047129 (E_RNA) where: Base-Base interactions energy: -119.015 where: short stacking energy: -65.793 Base-Backbone interact. energy: -0.064 local terms energy: -80.967633 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -108.851228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.851228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.851228 (E_RNA) where: Base-Base interactions energy: -38.274 where: short stacking energy: -28.712 Base-Backbone interact. energy: -0.243 local terms energy: -70.333744 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: 0.908 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: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -365.886733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.886733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.886733 (E_RNA) where: Base-Base interactions energy: -256.727 where: short stacking energy: -87.968 Base-Backbone interact. energy: -1.271 local terms energy: -107.889185 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -21.013 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -384.485076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.485076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.485076 (E_RNA) where: Base-Base interactions energy: -262.331 where: short stacking energy: -103.031 Base-Backbone interact. energy: -0.895 local terms energy: -121.258817 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.366 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: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -335.557826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.557826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.557826 (E_RNA) where: Base-Base interactions energy: -228.524 where: short stacking energy: -90.239 Base-Backbone interact. energy: -0.335 local terms energy: -106.698498 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -347.354920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.354920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.354920 (E_RNA) where: Base-Base interactions energy: -237.275 where: short stacking energy: -95.784 Base-Backbone interact. energy: 2.006 local terms energy: -112.086086 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -342.434909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.434909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.434909 (E_RNA) where: Base-Base interactions energy: -242.144 where: short stacking energy: -83.848 Base-Backbone interact. energy: -0.957 local terms energy: -99.333688 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -309.769715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.769715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.769715 (E_RNA) where: Base-Base interactions energy: -216.800 where: short stacking energy: -96.697 Base-Backbone interact. energy: 1.830 local terms energy: -94.799882 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -10.323 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: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -307.199367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.199367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.199367 (E_RNA) where: Base-Base interactions energy: -208.025 where: short stacking energy: -87.570 Base-Backbone interact. energy: -0.626 local terms energy: -98.548217 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -14.365 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -296.264527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.264527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.264527 (E_RNA) where: Base-Base interactions energy: -209.851 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.741 local terms energy: -85.672306 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -201.063824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.063824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.063824 (E_RNA) where: Base-Base interactions energy: -121.574 where: short stacking energy: -66.583 Base-Backbone interact. energy: -0.267 local terms energy: -79.223051 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -10.008 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: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -108.648796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.648796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.648796 (E_RNA) where: Base-Base interactions energy: -37.677 where: short stacking energy: -31.599 Base-Backbone interact. energy: -0.561 local terms energy: -70.410620 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -1.703 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: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -389.799596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.799596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.799596 (E_RNA) where: Base-Base interactions energy: -279.528 where: short stacking energy: -110.694 Base-Backbone interact. energy: -0.269 local terms energy: -110.002730 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -368.525739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.525739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.525739 (E_RNA) where: Base-Base interactions energy: -256.715 where: short stacking energy: -89.900 Base-Backbone interact. energy: -0.839 local terms energy: -110.971409 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -352.688772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.688772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.688772 (E_RNA) where: Base-Base interactions energy: -247.417 where: short stacking energy: -102.411 Base-Backbone interact. energy: -0.970 local terms energy: -104.302051 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -329.570139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.570139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.570139 (E_RNA) where: Base-Base interactions energy: -221.187 where: short stacking energy: -99.449 Base-Backbone interact. energy: -0.052 local terms energy: -108.331701 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -10.998 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: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -354.888916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.888916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.888916 (E_RNA) where: Base-Base interactions energy: -251.664 where: short stacking energy: -98.371 Base-Backbone interact. energy: 1.538 local terms energy: -104.762495 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -288.933536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.933536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.933536 (E_RNA) where: Base-Base interactions energy: -187.049 where: short stacking energy: -92.909 Base-Backbone interact. energy: -0.016 local terms energy: -101.868504 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -315.613687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.613687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.613687 (E_RNA) where: Base-Base interactions energy: -217.742 where: short stacking energy: -98.766 Base-Backbone interact. energy: -0.928 local terms energy: -96.943627 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -268.599781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.599781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.599781 (E_RNA) where: Base-Base interactions energy: -187.860 where: short stacking energy: -70.558 Base-Backbone interact. energy: -0.830 local terms energy: -79.909917 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -12.033 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: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -183.298605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.298605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.298605 (E_RNA) where: Base-Base interactions energy: -109.687 where: short stacking energy: -62.794 Base-Backbone interact. energy: 0.609 local terms energy: -74.221017 where: bonds (distance) C4'-P energy: -8.580 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -115.067293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.067293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.067293 (E_RNA) where: Base-Base interactions energy: -49.754 where: short stacking energy: -46.460 Base-Backbone interact. energy: -0.753 local terms energy: -64.559757 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -386.911452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.911452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.911452 (E_RNA) where: Base-Base interactions energy: -272.897 where: short stacking energy: -110.127 Base-Backbone interact. energy: 0.299 local terms energy: -114.313491 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -363.668080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.668080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.668080 (E_RNA) where: Base-Base interactions energy: -248.987 where: short stacking energy: -109.671 Base-Backbone interact. energy: -0.122 local terms energy: -114.558538 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -18.811 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -341.976571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.976571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.976571 (E_RNA) where: Base-Base interactions energy: -240.326 where: short stacking energy: -90.109 Base-Backbone interact. energy: -1.133 local terms energy: -100.517440 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -19.548 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: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -350.111582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.111582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.111582 (E_RNA) where: Base-Base interactions energy: -244.217 where: short stacking energy: -93.068 Base-Backbone interact. energy: -1.121 local terms energy: -104.773009 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -15.928 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: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -312.652423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.652423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.652423 (E_RNA) where: Base-Base interactions energy: -210.458 where: short stacking energy: -98.048 Base-Backbone interact. energy: 0.466 local terms energy: -102.660607 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -27.629 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: 211 Temperature: 1.150000 Total energy: -336.721088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.721088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.721088 (E_RNA) where: Base-Base interactions energy: -230.498 where: short stacking energy: -112.065 Base-Backbone interact. energy: -0.370 local terms energy: -105.853224 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -32.654 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -276.541946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.541946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.541946 (E_RNA) where: Base-Base interactions energy: -176.332 where: short stacking energy: -89.127 Base-Backbone interact. energy: -0.473 local terms energy: -99.737274 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -18.676 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: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -184.197208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.197208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.197208 (E_RNA) where: Base-Base interactions energy: -108.664 where: short stacking energy: -42.405 Base-Backbone interact. energy: 1.927 local terms energy: -77.460615 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -11.948 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: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -238.062487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.062487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.062487 (E_RNA) where: Base-Base interactions energy: -152.102 where: short stacking energy: -52.429 Base-Backbone interact. energy: -0.898 local terms energy: -85.062677 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -13.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -112.750575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.750575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.750575 (E_RNA) where: Base-Base interactions energy: -46.379 where: short stacking energy: -31.914 Base-Backbone interact. energy: 0.106 local terms energy: -66.477692 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: 4.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -388.269803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.269803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.269803 (E_RNA) where: Base-Base interactions energy: -270.780 where: short stacking energy: -108.165 Base-Backbone interact. energy: -0.438 local terms energy: -117.052239 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -352.425512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.425512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.425512 (E_RNA) where: Base-Base interactions energy: -245.451 where: short stacking energy: -95.714 Base-Backbone interact. energy: -0.148 local terms energy: -106.827402 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -14.674 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: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -364.679249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.679249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.679249 (E_RNA) where: Base-Base interactions energy: -248.333 where: short stacking energy: -107.233 Base-Backbone interact. energy: -0.321 local terms energy: -116.024934 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -340.413318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.413318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.413318 (E_RNA) where: Base-Base interactions energy: -237.958 where: short stacking energy: -80.316 Base-Backbone interact. energy: -0.474 local terms energy: -101.981533 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -329.317845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.317845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.317845 (E_RNA) where: Base-Base interactions energy: -229.384 where: short stacking energy: -107.636 Base-Backbone interact. energy: -0.948 local terms energy: -98.985153 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -321.639725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.639725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.639725 (E_RNA) where: Base-Base interactions energy: -222.841 where: short stacking energy: -100.283 Base-Backbone interact. energy: 1.131 local terms energy: -99.929901 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -273.326832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.326832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.326832 (E_RNA) where: Base-Base interactions energy: -180.481 where: short stacking energy: -87.298 Base-Backbone interact. energy: -0.683 local terms energy: -92.163296 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -198.247550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.247550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.247550 (E_RNA) where: Base-Base interactions energy: -108.221 where: short stacking energy: -47.839 Base-Backbone interact. energy: -1.197 local terms energy: -88.829541 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -10.023 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: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -208.167120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.167120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.167120 (E_RNA) where: Base-Base interactions energy: -127.097 where: short stacking energy: -54.070 Base-Backbone interact. energy: -0.095 local terms energy: -80.975166 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -109.838895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.838895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.838895 (E_RNA) where: Base-Base interactions energy: -44.306 where: short stacking energy: -37.708 Base-Backbone interact. energy: 0.853 local terms energy: -66.385651 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -389.515005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.515005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.515005 (E_RNA) where: Base-Base interactions energy: -270.952 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.337 local terms energy: -118.225782 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -28.604 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: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -361.771702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.771702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.771702 (E_RNA) where: Base-Base interactions energy: -249.395 where: short stacking energy: -99.690 Base-Backbone interact. energy: -0.689 local terms energy: -111.687495 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -359.643240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.643240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.643240 (E_RNA) where: Base-Base interactions energy: -248.077 where: short stacking energy: -101.652 Base-Backbone interact. energy: -0.354 local terms energy: -111.212786 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -357.068178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.068178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.068178 (E_RNA) where: Base-Base interactions energy: -250.928 where: short stacking energy: -88.901 Base-Backbone interact. energy: -0.276 local terms energy: -105.864795 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -333.521817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.521817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.521817 (E_RNA) where: Base-Base interactions energy: -224.619 where: short stacking energy: -103.150 Base-Backbone interact. energy: -0.051 local terms energy: -108.851997 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -315.141156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.141156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.141156 (E_RNA) where: Base-Base interactions energy: -220.142 where: short stacking energy: -91.313 Base-Backbone interact. energy: -0.346 local terms energy: -94.653501 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -8.752 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: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -278.357300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.357300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.357300 (E_RNA) where: Base-Base interactions energy: -177.914 where: short stacking energy: -83.341 Base-Backbone interact. energy: -0.298 local terms energy: -100.144947 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -23.417 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: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -199.383084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.383084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.383084 (E_RNA) where: Base-Base interactions energy: -121.579 where: short stacking energy: -65.818 Base-Backbone interact. energy: -0.704 local terms energy: -77.100501 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -212.097427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.097427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.097427 (E_RNA) where: Base-Base interactions energy: -129.372 where: short stacking energy: -70.718 Base-Backbone interact. energy: -0.073 local terms energy: -82.652018 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -124.757068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.757068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.757068 (E_RNA) where: Base-Base interactions energy: -51.258 where: short stacking energy: -28.625 Base-Backbone interact. energy: -0.317 local terms energy: -73.182229 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -388.087846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.087846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.087846 (E_RNA) where: Base-Base interactions energy: -274.872 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.648 local terms energy: -112.567679 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -362.113439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.113439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.113439 (E_RNA) where: Base-Base interactions energy: -251.224 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.412 local terms energy: -110.477485 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -14.388 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -351.974460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.974460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.974460 (E_RNA) where: Base-Base interactions energy: -242.311 where: short stacking energy: -94.246 Base-Backbone interact. energy: -0.966 local terms energy: -108.698127 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -354.681506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.681506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.681506 (E_RNA) where: Base-Base interactions energy: -250.064 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.519 local terms energy: -104.098257 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -331.002106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.002106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.002106 (E_RNA) where: Base-Base interactions energy: -223.637 where: short stacking energy: -100.095 Base-Backbone interact. energy: -0.617 local terms energy: -106.748622 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -331.978739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.978739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.978739 (E_RNA) where: Base-Base interactions energy: -235.156 where: short stacking energy: -110.677 Base-Backbone interact. energy: -0.230 local terms energy: -96.592719 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -7.723 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -255.284596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.284596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.284596 (E_RNA) where: Base-Base interactions energy: -167.892 where: short stacking energy: -75.709 Base-Backbone interact. energy: 1.165 local terms energy: -88.557920 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -13.130 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: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -213.316431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.316431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.316431 (E_RNA) where: Base-Base interactions energy: -122.868 where: short stacking energy: -50.801 Base-Backbone interact. energy: 0.791 local terms energy: -91.240226 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -192.638093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.638093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.638093 (E_RNA) where: Base-Base interactions energy: -119.504 where: short stacking energy: -57.506 Base-Backbone interact. energy: 0.759 local terms energy: -73.892773 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -118.541472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.541472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.541472 (E_RNA) where: Base-Base interactions energy: -45.714 where: short stacking energy: -45.018 Base-Backbone interact. energy: -0.472 local terms energy: -72.355477 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -16.257 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: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -385.512681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.512681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.512681 (E_RNA) where: Base-Base interactions energy: -268.108 where: short stacking energy: -108.706 Base-Backbone interact. energy: -0.212 local terms energy: -117.193412 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -16.488 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: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -364.073284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.073284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.073284 (E_RNA) where: Base-Base interactions energy: -253.967 where: short stacking energy: -102.178 Base-Backbone interact. energy: -1.317 local terms energy: -108.789615 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -361.262104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.262104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.262104 (E_RNA) where: Base-Base interactions energy: -242.196 where: short stacking energy: -93.802 Base-Backbone interact. energy: -0.483 local terms energy: -118.583218 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -335.297592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.297592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.297592 (E_RNA) where: Base-Base interactions energy: -220.646 where: short stacking energy: -96.098 Base-Backbone interact. energy: -0.469 local terms energy: -114.182830 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -351.889299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.889299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.889299 (E_RNA) where: Base-Base interactions energy: -242.960 where: short stacking energy: -98.778 Base-Backbone interact. energy: -0.369 local terms energy: -108.560622 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -314.279668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.279668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.279668 (E_RNA) where: Base-Base interactions energy: -218.848 where: short stacking energy: -86.637 Base-Backbone interact. energy: -0.271 local terms energy: -95.160939 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -247.708810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.708810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.708810 (E_RNA) where: Base-Base interactions energy: -167.584 where: short stacking energy: -74.375 Base-Backbone interact. energy: 0.256 local terms energy: -80.381208 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -11.991 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: 215 Temperature: 1.250000 Total energy: -204.618418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.618418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.618418 (E_RNA) where: Base-Base interactions energy: -125.433 where: short stacking energy: -53.041 Base-Backbone interact. energy: -0.306 local terms energy: -78.879745 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -6.247 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -210.286687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.286687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.286687 (E_RNA) where: Base-Base interactions energy: -125.441 where: short stacking energy: -59.609 Base-Backbone interact. energy: 0.485 local terms energy: -85.330916 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -117.009253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.009253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.009253 (E_RNA) where: Base-Base interactions energy: -37.834 where: short stacking energy: -32.904 Base-Backbone interact. energy: -0.506 local terms energy: -78.668647 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -384.368118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.368118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.368118 (E_RNA) where: Base-Base interactions energy: -272.356 where: short stacking energy: -115.135 Base-Backbone interact. energy: 0.093 local terms energy: -112.105335 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -366.603285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.603285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.603285 (E_RNA) where: Base-Base interactions energy: -257.044 where: short stacking energy: -99.687 Base-Backbone interact. energy: -0.494 local terms energy: -109.064612 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -348.632521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.632521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.632521 (E_RNA) where: Base-Base interactions energy: -246.166 where: short stacking energy: -95.592 Base-Backbone interact. energy: -0.424 local terms energy: -102.042729 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -337.202113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.202113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.202113 (E_RNA) where: Base-Base interactions energy: -223.304 where: short stacking energy: -96.790 Base-Backbone interact. energy: -0.597 local terms energy: -113.301208 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -339.172851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.172851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.172851 (E_RNA) where: Base-Base interactions energy: -233.753 where: short stacking energy: -100.911 Base-Backbone interact. energy: 4.494 local terms energy: -109.913033 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -297.436491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.436491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.436491 (E_RNA) where: Base-Base interactions energy: -191.398 where: short stacking energy: -99.086 Base-Backbone interact. energy: -0.125 local terms energy: -105.914165 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -16.452 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -224.247894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.247894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.247894 (E_RNA) where: Base-Base interactions energy: -140.522 where: short stacking energy: -58.999 Base-Backbone interact. energy: -1.049 local terms energy: -82.676599 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -12.061 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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -258.880389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.880389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.880389 (E_RNA) where: Base-Base interactions energy: -164.035 where: short stacking energy: -79.805 Base-Backbone interact. energy: -0.448 local terms energy: -94.397115 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -200.234303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.234303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.234303 (E_RNA) where: Base-Base interactions energy: -127.950 where: short stacking energy: -60.260 Base-Backbone interact. energy: -0.505 local terms energy: -71.779681 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -7.241 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -128.926453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.926453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.926453 (E_RNA) where: Base-Base interactions energy: -55.261 where: short stacking energy: -36.161 Base-Backbone interact. energy: -0.191 local terms energy: -73.474497 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -395.628677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.628677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.628677 (E_RNA) where: Base-Base interactions energy: -272.571 where: short stacking energy: -106.222 Base-Backbone interact. energy: -0.172 local terms energy: -122.885200 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -352.500703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.500703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.500703 (E_RNA) where: Base-Base interactions energy: -244.728 where: short stacking energy: -93.026 Base-Backbone interact. energy: -0.731 local terms energy: -107.041877 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -20.314 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: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -350.342461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.342461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.342461 (E_RNA) where: Base-Base interactions energy: -239.878 where: short stacking energy: -97.079 Base-Backbone interact. energy: -0.304 local terms energy: -110.160314 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -344.751768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.751768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.751768 (E_RNA) where: Base-Base interactions energy: -237.168 where: short stacking energy: -99.642 Base-Backbone interact. energy: -0.243 local terms energy: -107.341336 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -11.071 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: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -329.828127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.828127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.828127 (E_RNA) where: Base-Base interactions energy: -214.441 where: short stacking energy: -88.277 Base-Backbone interact. energy: -0.066 local terms energy: -115.320389 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -14.813 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: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -333.715416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.715416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.715416 (E_RNA) where: Base-Base interactions energy: -226.259 where: short stacking energy: -93.383 Base-Backbone interact. energy: -0.369 local terms energy: -107.086676 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -235.698153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.698153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.698153 (E_RNA) where: Base-Base interactions energy: -152.757 where: short stacking energy: -65.066 Base-Backbone interact. energy: -0.243 local terms energy: -82.698299 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.738 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: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -260.024374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.024374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.024374 (E_RNA) where: Base-Base interactions energy: -167.737 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.234 local terms energy: -92.053780 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -196.218297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.218297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.218297 (E_RNA) where: Base-Base interactions energy: -106.685 where: short stacking energy: -56.509 Base-Backbone interact. energy: 0.519 local terms energy: -90.052251 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -122.645723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.645723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.645723 (E_RNA) where: Base-Base interactions energy: -50.020 where: short stacking energy: -23.365 Base-Backbone interact. energy: -0.168 local terms energy: -72.457814 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -391.540415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.540415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.540415 (E_RNA) where: Base-Base interactions energy: -273.692 where: short stacking energy: -105.971 Base-Backbone interact. energy: -0.584 local terms energy: -117.264534 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -27.007 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -355.669884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.669884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.669884 (E_RNA) where: Base-Base interactions energy: -250.494 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.588 local terms energy: -104.587474 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -14.964 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: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -359.860966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.860966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.860966 (E_RNA) where: Base-Base interactions energy: -250.253 where: short stacking energy: -97.839 Base-Backbone interact. energy: -0.519 local terms energy: -109.089546 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -347.962772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.962772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.962772 (E_RNA) where: Base-Base interactions energy: -246.751 where: short stacking energy: -100.338 Base-Backbone interact. energy: -0.553 local terms energy: -100.659342 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -11.374 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: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -339.409454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.409454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.409454 (E_RNA) where: Base-Base interactions energy: -226.866 where: short stacking energy: -105.382 Base-Backbone interact. energy: -0.090 local terms energy: -112.453526 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -16.182 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -322.104996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.104996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.104996 (E_RNA) where: Base-Base interactions energy: -224.663 where: short stacking energy: -93.735 Base-Backbone interact. energy: -0.320 local terms energy: -97.121762 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -275.331114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.331114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.331114 (E_RNA) where: Base-Base interactions energy: -166.723 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.119 local terms energy: -108.489249 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -15.889 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -196.843883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.843883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.843883 (E_RNA) where: Base-Base interactions energy: -114.351 where: short stacking energy: -58.060 Base-Backbone interact. energy: -0.365 local terms energy: -82.127237 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -196.827908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.827908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.827908 (E_RNA) where: Base-Base interactions energy: -120.930 where: short stacking energy: -67.551 Base-Backbone interact. energy: -0.371 local terms energy: -75.526983 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -109.187775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.187775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.187775 (E_RNA) where: Base-Base interactions energy: -40.058 where: short stacking energy: -33.783 Base-Backbone interact. energy: -1.910 local terms energy: -67.220577 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -8.639 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: 1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -383.966394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.966394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.966394 (E_RNA) where: Base-Base interactions energy: -269.093 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.837 local terms energy: -114.036774 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -360.123427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.123427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.123427 (E_RNA) where: Base-Base interactions energy: -257.243 where: short stacking energy: -90.015 Base-Backbone interact. energy: -0.509 local terms energy: -102.371621 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -18.764 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: 219 Temperature: 1.000000 Total energy: -347.599198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.599198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.599198 (E_RNA) where: Base-Base interactions energy: -243.960 where: short stacking energy: -95.200 Base-Backbone interact. energy: -0.517 local terms energy: -103.122161 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -353.961207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.961207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.961207 (E_RNA) where: Base-Base interactions energy: -252.415 where: short stacking energy: -103.123 Base-Backbone interact. energy: -0.287 local terms energy: -101.258754 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -329.437211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.437211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.437211 (E_RNA) where: Base-Base interactions energy: -229.114 where: short stacking energy: -100.412 Base-Backbone interact. energy: 1.731 local terms energy: -102.054210 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -26.149 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: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -270.494165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.494165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.494165 (E_RNA) where: Base-Base interactions energy: -174.435 where: short stacking energy: -85.932 Base-Backbone interact. energy: -0.710 local terms energy: -95.349164 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -324.320416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.320416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.320416 (E_RNA) where: Base-Base interactions energy: -220.299 where: short stacking energy: -102.724 Base-Backbone interact. energy: -0.182 local terms energy: -103.839410 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -216.325298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.325298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.325298 (E_RNA) where: Base-Base interactions energy: -138.131 where: short stacking energy: -61.374 Base-Backbone interact. energy: -0.545 local terms energy: -77.649245 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -197.384784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.384784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.384784 (E_RNA) where: Base-Base interactions energy: -111.397 where: short stacking energy: -65.990 Base-Backbone interact. energy: -0.364 local terms energy: -85.623206 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -114.321761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.321761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.321761 (E_RNA) where: Base-Base interactions energy: -41.335 where: short stacking energy: -38.552 Base-Backbone interact. energy: -0.342 local terms energy: -72.644995 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -386.277914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.277914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.277914 (E_RNA) where: Base-Base interactions energy: -267.843 where: short stacking energy: -102.013 Base-Backbone interact. energy: -0.532 local terms energy: -117.902779 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -17.280 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: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -374.433315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.433315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.433315 (E_RNA) where: Base-Base interactions energy: -265.328 where: short stacking energy: -104.890 Base-Backbone interact. energy: -0.340 local terms energy: -108.765115 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -28.443 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: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -350.629263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.629263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.629263 (E_RNA) where: Base-Base interactions energy: -248.243 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.841 local terms energy: -101.546002 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -26.985 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -351.159952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.159952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.159952 (E_RNA) where: Base-Base interactions energy: -240.538 where: short stacking energy: -91.550 Base-Backbone interact. energy: -1.348 local terms energy: -109.273693 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -321.925327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.925327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.925327 (E_RNA) where: Base-Base interactions energy: -228.763 where: short stacking energy: -101.500 Base-Backbone interact. energy: -0.133 local terms energy: -93.029228 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -13.322 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -281.171661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.171661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.171661 (E_RNA) where: Base-Base interactions energy: -184.643 where: short stacking energy: -89.233 Base-Backbone interact. energy: -1.087 local terms energy: -95.441035 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -23.733 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: 220 Temperature: 1.200000 Total energy: -217.921818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.921818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.921818 (E_RNA) where: Base-Base interactions energy: -128.735 where: short stacking energy: -57.747 Base-Backbone interact. energy: 0.380 local terms energy: -89.567018 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -305.968130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.968130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.968130 (E_RNA) where: Base-Base interactions energy: -207.209 where: short stacking energy: -81.823 Base-Backbone interact. energy: -0.309 local terms energy: -98.449839 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -114.426099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.426099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.426099 (E_RNA) where: Base-Base interactions energy: -40.465 where: short stacking energy: -40.465 Base-Backbone interact. energy: 1.497 local terms energy: -75.458195 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -17.418 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -107.711155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.711155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.711155 (E_RNA) where: Base-Base interactions energy: -35.627 where: short stacking energy: -29.260 Base-Backbone interact. energy: -0.134 local terms energy: -71.950254 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -377.853184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.853184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.853184 (E_RNA) where: Base-Base interactions energy: -264.144 where: short stacking energy: -101.250 Base-Backbone interact. energy: -0.635 local terms energy: -113.074748 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -372.835868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.835868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.835868 (E_RNA) where: Base-Base interactions energy: -261.032 where: short stacking energy: -102.411 Base-Backbone interact. energy: -0.088 local terms energy: -111.715961 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -13.715 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: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -346.352707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.352707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.352707 (E_RNA) where: Base-Base interactions energy: -239.205 where: short stacking energy: -101.418 Base-Backbone interact. energy: -0.308 local terms energy: -106.839792 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -13.262 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: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -341.530088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.530088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.530088 (E_RNA) where: Base-Base interactions energy: -235.472 where: short stacking energy: -95.869 Base-Backbone interact. energy: -1.174 local terms energy: -104.884098 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -317.450791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.450791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.450791 (E_RNA) where: Base-Base interactions energy: -213.780 where: short stacking energy: -96.958 Base-Backbone interact. energy: 1.035 local terms energy: -104.705855 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -278.552740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.552740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.552740 (E_RNA) where: Base-Base interactions energy: -180.160 where: short stacking energy: -84.003 Base-Backbone interact. energy: -0.636 local terms energy: -97.757104 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -198.867712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.867712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.867712 (E_RNA) where: Base-Base interactions energy: -111.424 where: short stacking energy: -64.835 Base-Backbone interact. energy: 0.449 local terms energy: -87.892894 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -18.070 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: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -304.980355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.980355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.980355 (E_RNA) where: Base-Base interactions energy: -205.595 where: short stacking energy: -89.859 Base-Backbone interact. energy: -0.070 local terms energy: -99.315094 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -22.872 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: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -115.699235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.699235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.699235 (E_RNA) where: Base-Base interactions energy: -39.182 where: short stacking energy: -38.330 Base-Backbone interact. energy: -0.016 local terms energy: -76.501551 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -4.568 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: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -114.793387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.793387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.793387 (E_RNA) where: Base-Base interactions energy: -55.325 where: short stacking energy: -44.983 Base-Backbone interact. energy: 0.328 local terms energy: -59.796737 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -4.820 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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -370.816583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.816583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.816583 (E_RNA) where: Base-Base interactions energy: -263.620 where: short stacking energy: -105.140 Base-Backbone interact. energy: -0.346 local terms energy: -106.851413 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -19.249 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -372.846804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.846804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.846804 (E_RNA) where: Base-Base interactions energy: -258.665 where: short stacking energy: -104.175 Base-Backbone interact. energy: -0.113 local terms energy: -114.069214 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -349.047454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.047454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.047454 (E_RNA) where: Base-Base interactions energy: -239.972 where: short stacking energy: -94.360 Base-Backbone interact. energy: 0.099 local terms energy: -109.173890 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -13.881 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: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -348.095400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.095400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.095400 (E_RNA) where: Base-Base interactions energy: -239.635 where: short stacking energy: -89.629 Base-Backbone interact. energy: -1.431 local terms energy: -107.029029 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -17.789 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: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -329.251111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.251111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.251111 (E_RNA) where: Base-Base interactions energy: -231.730 where: short stacking energy: -90.677 Base-Backbone interact. energy: -0.308 local terms energy: -97.212212 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -277.872233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.872233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.872233 (E_RNA) where: Base-Base interactions energy: -183.908 where: short stacking energy: -80.187 Base-Backbone interact. energy: 0.022 local terms energy: -93.985558 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -21.597 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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -312.541657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.541657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.541657 (E_RNA) where: Base-Base interactions energy: -213.994 where: short stacking energy: -95.915 Base-Backbone interact. energy: -0.192 local terms energy: -98.355033 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -193.512149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.512149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.512149 (E_RNA) where: Base-Base interactions energy: -120.699 where: short stacking energy: -63.469 Base-Backbone interact. energy: 0.728 local terms energy: -73.541281 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -14.162 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: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -135.110191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.110191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.110191 (E_RNA) where: Base-Base interactions energy: -54.924 where: short stacking energy: -53.682 Base-Backbone interact. energy: -0.342 local terms energy: -79.844803 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -5.977 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: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -107.581808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.581808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.581808 (E_RNA) where: Base-Base interactions energy: -38.770 where: short stacking energy: -38.770 Base-Backbone interact. energy: -0.408 local terms energy: -68.404145 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: 3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -380.989335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.989335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.989335 (E_RNA) where: Base-Base interactions energy: -270.462 where: short stacking energy: -100.608 Base-Backbone interact. energy: 0.608 local terms energy: -111.134958 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -373.537140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.537140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.537140 (E_RNA) where: Base-Base interactions energy: -260.183 where: short stacking energy: -99.832 Base-Backbone interact. energy: -0.221 local terms energy: -113.133121 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -29.879 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: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -357.546801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.546801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.546801 (E_RNA) where: Base-Base interactions energy: -232.823 where: short stacking energy: -99.392 Base-Backbone interact. energy: -0.386 local terms energy: -124.338511 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -351.276874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.276874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.276874 (E_RNA) where: Base-Base interactions energy: -235.791 where: short stacking energy: -91.988 Base-Backbone interact. energy: -0.228 local terms energy: -115.258570 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -16.031 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -316.885872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.885872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.885872 (E_RNA) where: Base-Base interactions energy: -212.534 where: short stacking energy: -85.991 Base-Backbone interact. energy: -0.130 local terms energy: -104.221898 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -327.112465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.112465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.112465 (E_RNA) where: Base-Base interactions energy: -228.973 where: short stacking energy: -104.164 Base-Backbone interact. energy: -0.096 local terms energy: -98.043319 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -259.246326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.246326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.246326 (E_RNA) where: Base-Base interactions energy: -175.244 where: short stacking energy: -78.490 Base-Backbone interact. energy: -0.150 local terms energy: -83.852315 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -202.937155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.937155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.937155 (E_RNA) where: Base-Base interactions energy: -121.528 where: short stacking energy: -65.047 Base-Backbone interact. energy: 1.877 local terms energy: -83.285722 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -121.604046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.604046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.604046 (E_RNA) where: Base-Base interactions energy: -45.318 where: short stacking energy: -35.437 Base-Backbone interact. energy: -0.261 local terms energy: -76.024874 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -10.377 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: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -119.817639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.817639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.817639 (E_RNA) where: Base-Base interactions energy: -60.573 where: short stacking energy: -37.411 Base-Backbone interact. energy: -0.672 local terms energy: -58.573168 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: 2.569 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: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -381.113538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.113538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.113538 (E_RNA) where: Base-Base interactions energy: -257.715 where: short stacking energy: -99.215 Base-Backbone interact. energy: -0.780 local terms energy: -122.618235 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -28.113 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: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -372.790996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.790996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.790996 (E_RNA) where: Base-Base interactions energy: -258.737 where: short stacking energy: -95.912 Base-Backbone interact. energy: -1.122 local terms energy: -112.931727 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -349.308104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.308104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.308104 (E_RNA) where: Base-Base interactions energy: -242.129 where: short stacking energy: -94.079 Base-Backbone interact. energy: -0.839 local terms energy: -106.339915 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -12.674 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: 224 Temperature: 1.050000 Total energy: -347.438754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.438754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.438754 (E_RNA) where: Base-Base interactions energy: -230.477 where: short stacking energy: -102.717 Base-Backbone interact. energy: -0.938 local terms energy: -116.023984 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -332.988806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.988806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.988806 (E_RNA) where: Base-Base interactions energy: -223.015 where: short stacking energy: -97.351 Base-Backbone interact. energy: -0.067 local terms energy: -109.906815 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -317.378880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.378880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.378880 (E_RNA) where: Base-Base interactions energy: -220.041 where: short stacking energy: -85.580 Base-Backbone interact. energy: -0.895 local terms energy: -96.443297 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -207.724759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.724759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.724759 (E_RNA) where: Base-Base interactions energy: -130.035 where: short stacking energy: -59.665 Base-Backbone interact. energy: 0.725 local terms energy: -78.414558 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -11.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -223.013232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.013232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.013232 (E_RNA) where: Base-Base interactions energy: -134.082 where: short stacking energy: -63.332 Base-Backbone interact. energy: -0.382 local terms energy: -88.549087 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -15.851 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: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -166.853185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.853185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.853185 (E_RNA) where: Base-Base interactions energy: -84.820 where: short stacking energy: -55.494 Base-Backbone interact. energy: -0.004 local terms energy: -82.029154 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -9.739 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: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -126.689958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.689958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.689958 (E_RNA) where: Base-Base interactions energy: -56.403 where: short stacking energy: -40.979 Base-Backbone interact. energy: -0.549 local terms energy: -69.737478 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -369.075637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.075637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.075637 (E_RNA) where: Base-Base interactions energy: -260.189 where: short stacking energy: -99.486 Base-Backbone interact. energy: 0.211 local terms energy: -109.098320 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -374.208713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.208713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.208713 (E_RNA) where: Base-Base interactions energy: -252.888 where: short stacking energy: -98.387 Base-Backbone interact. energy: -0.597 local terms energy: -120.723176 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -347.187885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.187885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.187885 (E_RNA) where: Base-Base interactions energy: -236.112 where: short stacking energy: -85.965 Base-Backbone interact. energy: -0.420 local terms energy: -110.656168 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -18.751 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: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -331.056647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.056647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.056647 (E_RNA) where: Base-Base interactions energy: -221.761 where: short stacking energy: -94.108 Base-Backbone interact. energy: 0.249 local terms energy: -109.544773 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -24.406 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -333.434636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.434636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.434636 (E_RNA) where: Base-Base interactions energy: -222.116 where: short stacking energy: -92.335 Base-Backbone interact. energy: -0.082 local terms energy: -111.236736 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -324.252122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.252122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.252122 (E_RNA) where: Base-Base interactions energy: -218.790 where: short stacking energy: -102.993 Base-Backbone interact. energy: -0.357 local terms energy: -105.105239 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -201.921195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.921195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.921195 (E_RNA) where: Base-Base interactions energy: -125.366 where: short stacking energy: -62.292 Base-Backbone interact. energy: 0.693 local terms energy: -77.248033 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -225.865505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.865505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.865505 (E_RNA) where: Base-Base interactions energy: -141.640 where: short stacking energy: -60.264 Base-Backbone interact. energy: -0.193 local terms energy: -84.033150 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -184.390719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.390719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.390719 (E_RNA) where: Base-Base interactions energy: -98.178 where: short stacking energy: -60.705 Base-Backbone interact. energy: -0.534 local terms energy: -85.679258 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -15.935 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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -118.656351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.656351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.656351 (E_RNA) where: Base-Base interactions energy: -68.073 where: short stacking energy: -35.508 Base-Backbone interact. energy: -0.741 local terms energy: -49.841944 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -11.344 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: 0.738 tors. eta vs tors. theta energy: -3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -377.082729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.082729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.082729 (E_RNA) where: Base-Base interactions energy: -263.160 where: short stacking energy: -101.001 Base-Backbone interact. energy: -0.810 local terms energy: -113.113500 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -26.366 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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -362.924644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.924644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.924644 (E_RNA) where: Base-Base interactions energy: -257.489 where: short stacking energy: -96.626 Base-Backbone interact. energy: -1.432 local terms energy: -104.003156 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -21.184 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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -343.241757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.241757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.241757 (E_RNA) where: Base-Base interactions energy: -229.126 where: short stacking energy: -83.953 Base-Backbone interact. energy: -0.496 local terms energy: -113.618917 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -22.838 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -306.224993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.224993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.224993 (E_RNA) where: Base-Base interactions energy: -207.284 where: short stacking energy: -90.890 Base-Backbone interact. energy: -0.962 local terms energy: -97.978579 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -19.658 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: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -335.931726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.931726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.931726 (E_RNA) where: Base-Base interactions energy: -233.172 where: short stacking energy: -92.312 Base-Backbone interact. energy: -0.224 local terms energy: -102.535917 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -17.334 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: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -322.353910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.353910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.353910 (E_RNA) where: Base-Base interactions energy: -229.469 where: short stacking energy: -85.340 Base-Backbone interact. energy: -0.379 local terms energy: -92.505913 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -232.951883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.951883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.951883 (E_RNA) where: Base-Base interactions energy: -145.578 where: short stacking energy: -68.860 Base-Backbone interact. energy: -0.164 local terms energy: -87.210132 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -203.434954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.434954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.434954 (E_RNA) where: Base-Base interactions energy: -127.228 where: short stacking energy: -60.463 Base-Backbone interact. energy: -0.415 local terms energy: -75.791981 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -13.066 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: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -205.166019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.166019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.166019 (E_RNA) where: Base-Base interactions energy: -117.184 where: short stacking energy: -70.034 Base-Backbone interact. energy: 1.188 local terms energy: -89.169641 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -19.622 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: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -110.078983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.078983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.078983 (E_RNA) where: Base-Base interactions energy: -47.225 where: short stacking energy: -40.767 Base-Backbone interact. energy: -0.307 local terms energy: -62.546930 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -373.917237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.917237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.917237 (E_RNA) where: Base-Base interactions energy: -261.470 where: short stacking energy: -107.001 Base-Backbone interact. energy: -0.348 local terms energy: -112.099046 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -27.610 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: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -361.704025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.704025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.704025 (E_RNA) where: Base-Base interactions energy: -244.174 where: short stacking energy: -98.223 Base-Backbone interact. energy: -0.795 local terms energy: -116.734919 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -364.323565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.323565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.323565 (E_RNA) where: Base-Base interactions energy: -250.307 where: short stacking energy: -96.382 Base-Backbone interact. energy: -0.952 local terms energy: -113.064325 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -322.220901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.220901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.220901 (E_RNA) where: Base-Base interactions energy: -219.256 where: short stacking energy: -91.903 Base-Backbone interact. energy: -1.580 local terms energy: -101.385582 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -300.882310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.882310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.882310 (E_RNA) where: Base-Base interactions energy: -201.055 where: short stacking energy: -76.490 Base-Backbone interact. energy: -0.591 local terms energy: -99.236421 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -333.265349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.265349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.265349 (E_RNA) where: Base-Base interactions energy: -235.577 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.719 local terms energy: -96.969765 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -225.360920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.360920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.360920 (E_RNA) where: Base-Base interactions energy: -142.388 where: short stacking energy: -72.912 Base-Backbone interact. energy: -1.856 local terms energy: -81.117863 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -14.314 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -185.502827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.502827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.502827 (E_RNA) where: Base-Base interactions energy: -103.616 where: short stacking energy: -58.876 Base-Backbone interact. energy: -1.880 local terms energy: -80.006228 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -164.457416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.457416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.457416 (E_RNA) where: Base-Base interactions energy: -89.652 where: short stacking energy: -57.346 Base-Backbone interact. energy: -0.398 local terms energy: -74.408122 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -111.335851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.335851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.335851 (E_RNA) where: Base-Base interactions energy: -39.065 where: short stacking energy: -36.975 Base-Backbone interact. energy: 0.275 local terms energy: -72.545581 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -368.505368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.505368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.505368 (E_RNA) where: Base-Base interactions energy: -257.627 where: short stacking energy: -106.450 Base-Backbone interact. energy: -1.002 local terms energy: -109.875931 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -362.045151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.045151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.045151 (E_RNA) where: Base-Base interactions energy: -260.186 where: short stacking energy: -105.973 Base-Backbone interact. energy: -0.181 local terms energy: -101.678897 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -330.061157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.061157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.061157 (E_RNA) where: Base-Base interactions energy: -219.264 where: short stacking energy: -96.438 Base-Backbone interact. energy: -0.535 local terms energy: -110.262078 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -356.379984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.379984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.379984 (E_RNA) where: Base-Base interactions energy: -252.470 where: short stacking energy: -95.402 Base-Backbone interact. energy: -0.275 local terms energy: -103.635095 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -20.798 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: 228 Temperature: 1.100000 Total energy: -349.285990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.285990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.285990 (E_RNA) where: Base-Base interactions energy: -233.926 where: short stacking energy: -96.316 Base-Backbone interact. energy: -0.203 local terms energy: -115.157844 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -31.294 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -307.745203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.745203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.745203 (E_RNA) where: Base-Base interactions energy: -201.295 where: short stacking energy: -83.225 Base-Backbone interact. energy: -0.309 local terms energy: -106.142120 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -234.183011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.183011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.183011 (E_RNA) where: Base-Base interactions energy: -142.982 where: short stacking energy: -74.436 Base-Backbone interact. energy: -1.696 local terms energy: -89.504763 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -184.434589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.434589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.434589 (E_RNA) where: Base-Base interactions energy: -101.175 where: short stacking energy: -53.158 Base-Backbone interact. energy: -0.169 local terms energy: -83.090712 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -10.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -172.777090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.777090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.777090 (E_RNA) where: Base-Base interactions energy: -109.428 where: short stacking energy: -58.508 Base-Backbone interact. energy: 0.473 local terms energy: -63.822002 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -118.874305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.874305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.874305 (E_RNA) where: Base-Base interactions energy: -37.698 where: short stacking energy: -35.985 Base-Backbone interact. energy: -0.389 local terms energy: -80.786524 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -367.420521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.420521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.420521 (E_RNA) where: Base-Base interactions energy: -249.329 where: short stacking energy: -102.728 Base-Backbone interact. energy: -1.878 local terms energy: -116.213484 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -23.834 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: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -341.227734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.227734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.227734 (E_RNA) where: Base-Base interactions energy: -230.631 where: short stacking energy: -107.043 Base-Backbone interact. energy: -0.315 local terms energy: -110.281779 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -19.410 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: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -364.424830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.424830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.424830 (E_RNA) where: Base-Base interactions energy: -259.506 where: short stacking energy: -100.530 Base-Backbone interact. energy: -0.263 local terms energy: -104.655450 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -359.836080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.836080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.836080 (E_RNA) where: Base-Base interactions energy: -249.699 where: short stacking energy: -99.673 Base-Backbone interact. energy: -0.400 local terms energy: -109.737543 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -345.720285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.720285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.720285 (E_RNA) where: Base-Base interactions energy: -233.525 where: short stacking energy: -90.422 Base-Backbone interact. energy: -0.275 local terms energy: -111.920236 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -31.185 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: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -319.673227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.673227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.673227 (E_RNA) where: Base-Base interactions energy: -223.126 where: short stacking energy: -100.352 Base-Backbone interact. energy: -0.438 local terms energy: -96.109746 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -245.411178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.411178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.411178 (E_RNA) where: Base-Base interactions energy: -159.546 where: short stacking energy: -70.123 Base-Backbone interact. energy: -0.667 local terms energy: -85.198097 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -16.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -199.678017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.678017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.678017 (E_RNA) where: Base-Base interactions energy: -116.300 where: short stacking energy: -49.647 Base-Backbone interact. energy: -1.043 local terms energy: -82.335175 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -188.122005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.122005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.122005 (E_RNA) where: Base-Base interactions energy: -115.551 where: short stacking energy: -58.404 Base-Backbone interact. energy: -0.103 local terms energy: -72.468579 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -6.922 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -134.574007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.574007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.574007 (E_RNA) where: Base-Base interactions energy: -58.351 where: short stacking energy: -41.760 Base-Backbone interact. energy: -0.070 local terms energy: -76.153636 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -9.417 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: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -367.251660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.251660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.251660 (E_RNA) where: Base-Base interactions energy: -251.209 where: short stacking energy: -99.326 Base-Backbone interact. energy: -0.248 local terms energy: -115.794654 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -15.835 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: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -355.518070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.518070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.518070 (E_RNA) where: Base-Base interactions energy: -238.052 where: short stacking energy: -113.079 Base-Backbone interact. energy: -0.099 local terms energy: -117.367043 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -360.821771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.821771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.821771 (E_RNA) where: Base-Base interactions energy: -256.248 where: short stacking energy: -102.542 Base-Backbone interact. energy: -0.189 local terms energy: -104.384106 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -349.905310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.905310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.905310 (E_RNA) where: Base-Base interactions energy: -242.478 where: short stacking energy: -92.852 Base-Backbone interact. energy: -0.562 local terms energy: -106.865547 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -346.816420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.816420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.816420 (E_RNA) where: Base-Base interactions energy: -234.887 where: short stacking energy: -93.176 Base-Backbone interact. energy: -1.003 local terms energy: -110.926819 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -305.903844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.903844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.903844 (E_RNA) where: Base-Base interactions energy: -206.481 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.389 local terms energy: -99.033419 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -254.621003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.621003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.621003 (E_RNA) where: Base-Base interactions energy: -158.672 where: short stacking energy: -81.601 Base-Backbone interact. energy: -0.223 local terms energy: -95.726143 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -16.383 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: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -220.129875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.129875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.129875 (E_RNA) where: Base-Base interactions energy: -142.038 where: short stacking energy: -68.854 Base-Backbone interact. energy: 1.123 local terms energy: -79.214924 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -191.392129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.392129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.392129 (E_RNA) where: Base-Base interactions energy: -107.546 where: short stacking energy: -56.615 Base-Backbone interact. energy: -0.092 local terms energy: -83.754568 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -14.033 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: 230 Temperature: 1.350000 Total energy: -111.481196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.481196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.481196 (E_RNA) where: Base-Base interactions energy: -46.430 where: short stacking energy: -39.759 Base-Backbone interact. energy: -0.184 local terms energy: -64.867024 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -10.307 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -8.029 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: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -373.394181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.394181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394181 (E_RNA) where: Base-Base interactions energy: -257.543 where: short stacking energy: -105.047 Base-Backbone interact. energy: -0.263 local terms energy: -115.588124 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -361.537537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.537537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.537537 (E_RNA) where: Base-Base interactions energy: -258.647 where: short stacking energy: -103.911 Base-Backbone interact. energy: -0.133 local terms energy: -102.757549 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -336.512026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.512026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.512026 (E_RNA) where: Base-Base interactions energy: -220.660 where: short stacking energy: -96.473 Base-Backbone interact. energy: -0.935 local terms energy: -114.916934 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -356.400458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.400458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.400458 (E_RNA) where: Base-Base interactions energy: -252.519 where: short stacking energy: -94.523 Base-Backbone interact. energy: -0.353 local terms energy: -103.528320 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -23.285 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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -338.078270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.078270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.078270 (E_RNA) where: Base-Base interactions energy: -235.959 where: short stacking energy: -94.942 Base-Backbone interact. energy: -0.036 local terms energy: -102.083903 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -284.892592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.892592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.892592 (E_RNA) where: Base-Base interactions energy: -191.096 where: short stacking energy: -90.162 Base-Backbone interact. energy: 0.689 local terms energy: -94.485863 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -310.341733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.341733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.341733 (E_RNA) where: Base-Base interactions energy: -202.934 where: short stacking energy: -87.116 Base-Backbone interact. energy: -0.418 local terms energy: -106.989469 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -224.722813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.722813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.722813 (E_RNA) where: Base-Base interactions energy: -142.971 where: short stacking energy: -70.791 Base-Backbone interact. energy: -0.344 local terms energy: -81.408588 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -216.335420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.335420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.335420 (E_RNA) where: Base-Base interactions energy: -137.648 where: short stacking energy: -72.457 Base-Backbone interact. energy: -0.529 local terms energy: -78.158964 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -11.433 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: 231 Temperature: 1.350000 Total energy: -113.871710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.871710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.871710 (E_RNA) where: Base-Base interactions energy: -39.548 where: short stacking energy: -35.729 Base-Backbone interact. energy: -0.293 local terms energy: -74.030680 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -0.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -370.243177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.243177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.243177 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.342 local terms energy: -107.555053 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -13.465 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: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -362.506228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.506228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.506228 (E_RNA) where: Base-Base interactions energy: -247.178 where: short stacking energy: -90.610 Base-Backbone interact. energy: -0.391 local terms energy: -114.936958 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -16.828 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: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -366.762337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.762337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.762337 (E_RNA) where: Base-Base interactions energy: -256.520 where: short stacking energy: -95.554 Base-Backbone interact. energy: -0.665 local terms energy: -109.577401 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -343.858024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.858024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.858024 (E_RNA) where: Base-Base interactions energy: -224.284 where: short stacking energy: -93.797 Base-Backbone interact. energy: -0.126 local terms energy: -119.447951 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -331.856007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.856007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.856007 (E_RNA) where: Base-Base interactions energy: -223.380 where: short stacking energy: -82.867 Base-Backbone interact. energy: -0.577 local terms energy: -107.899073 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -271.481937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.481937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.481937 (E_RNA) where: Base-Base interactions energy: -174.692 where: short stacking energy: -97.356 Base-Backbone interact. energy: -0.183 local terms energy: -96.606702 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -313.856056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.856056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.856056 (E_RNA) where: Base-Base interactions energy: -207.714 where: short stacking energy: -95.240 Base-Backbone interact. energy: -0.056 local terms energy: -106.086188 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -203.889821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.889821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.889821 (E_RNA) where: Base-Base interactions energy: -113.798 where: short stacking energy: -49.315 Base-Backbone interact. energy: -0.236 local terms energy: -89.855860 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -15.895 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: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -209.552841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.552841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.552841 (E_RNA) where: Base-Base interactions energy: -136.205 where: short stacking energy: -68.314 Base-Backbone interact. energy: -1.177 local terms energy: -72.170388 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -133.551701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.551701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.551701 (E_RNA) where: Base-Base interactions energy: -65.816 where: short stacking energy: -39.648 Base-Backbone interact. energy: -0.194 local terms energy: -67.541278 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -377.569154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.569154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.569154 (E_RNA) where: Base-Base interactions energy: -264.787 where: short stacking energy: -105.000 Base-Backbone interact. energy: -0.123 local terms energy: -112.659780 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -359.201542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.201542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.201542 (E_RNA) where: Base-Base interactions energy: -248.790 where: short stacking energy: -104.068 Base-Backbone interact. energy: -0.782 local terms energy: -109.628942 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -356.025239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.025239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.025239 (E_RNA) where: Base-Base interactions energy: -254.727 where: short stacking energy: -89.816 Base-Backbone interact. energy: -0.551 local terms energy: -100.747444 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -342.966063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.966063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.966063 (E_RNA) where: Base-Base interactions energy: -237.966 where: short stacking energy: -90.278 Base-Backbone interact. energy: -0.333 local terms energy: -104.667142 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -331.524393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.524393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.524393 (E_RNA) where: Base-Base interactions energy: -222.541 where: short stacking energy: -99.349 Base-Backbone interact. energy: 1.775 local terms energy: -110.758040 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -18.898 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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -318.078869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.078869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.078869 (E_RNA) where: Base-Base interactions energy: -219.483 where: short stacking energy: -100.767 Base-Backbone interact. energy: -0.962 local terms energy: -97.633485 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -25.770 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -276.364436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.364436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.364436 (E_RNA) where: Base-Base interactions energy: -182.776 where: short stacking energy: -83.982 Base-Backbone interact. energy: 0.891 local terms energy: -94.479522 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -203.174180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.174180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.174180 (E_RNA) where: Base-Base interactions energy: -131.109 where: short stacking energy: -59.223 Base-Backbone interact. energy: 2.788 local terms energy: -74.852318 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -8.489 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -186.567415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.567415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.567415 (E_RNA) where: Base-Base interactions energy: -114.534 where: short stacking energy: -48.720 Base-Backbone interact. energy: 0.407 local terms energy: -72.440076 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -108.688270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.688270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.688270 (E_RNA) where: Base-Base interactions energy: -42.956 where: short stacking energy: -36.616 Base-Backbone interact. energy: 0.864 local terms energy: -66.596069 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -373.261638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.261638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.261638 (E_RNA) where: Base-Base interactions energy: -264.363 where: short stacking energy: -103.904 Base-Backbone interact. energy: -0.835 local terms energy: -108.063224 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -364.226100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.226100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.226100 (E_RNA) where: Base-Base interactions energy: -257.707 where: short stacking energy: -97.071 Base-Backbone interact. energy: -0.116 local terms energy: -106.403463 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -365.476320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.476320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.476320 (E_RNA) where: Base-Base interactions energy: -250.196 where: short stacking energy: -96.765 Base-Backbone interact. energy: -0.391 local terms energy: -114.889921 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -343.661123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.661123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.661123 (E_RNA) where: Base-Base interactions energy: -228.927 where: short stacking energy: -89.722 Base-Backbone interact. energy: -0.659 local terms energy: -114.075001 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -328.501982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.501982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.501982 (E_RNA) where: Base-Base interactions energy: -214.380 where: short stacking energy: -94.010 Base-Backbone interact. energy: -0.010 local terms energy: -114.112300 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -315.352461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.352461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.352461 (E_RNA) where: Base-Base interactions energy: -213.262 where: short stacking energy: -99.540 Base-Backbone interact. energy: -0.239 local terms energy: -101.852043 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -18.421 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: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -265.101430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.101430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.101430 (E_RNA) where: Base-Base interactions energy: -177.413 where: short stacking energy: -85.098 Base-Backbone interact. energy: -0.832 local terms energy: -86.855760 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -224.418704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.418704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.418704 (E_RNA) where: Base-Base interactions energy: -136.496 where: short stacking energy: -72.903 Base-Backbone interact. energy: 0.329 local terms energy: -88.251554 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -13.023 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: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -170.407874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.407874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.407874 (E_RNA) where: Base-Base interactions energy: -103.163 where: short stacking energy: -53.507 Base-Backbone interact. energy: -0.016 local terms energy: -67.229204 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -7.448 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: 234 Temperature: 1.350000 Total energy: -124.976233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.976233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.976233 (E_RNA) where: Base-Base interactions energy: -52.241 where: short stacking energy: -36.474 Base-Backbone interact. energy: -0.112 local terms energy: -72.623714 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -2.295 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: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -377.448311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.448311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.448311 (E_RNA) where: Base-Base interactions energy: -261.334 where: short stacking energy: -106.110 Base-Backbone interact. energy: -0.308 local terms energy: -115.806019 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -364.853840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.853840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.853840 (E_RNA) where: Base-Base interactions energy: -252.406 where: short stacking energy: -98.169 Base-Backbone interact. energy: -0.389 local terms energy: -112.058324 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -349.968094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.968094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.968094 (E_RNA) where: Base-Base interactions energy: -247.783 where: short stacking energy: -97.097 Base-Backbone interact. energy: -0.211 local terms energy: -101.974989 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -354.056317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.056317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.056317 (E_RNA) where: Base-Base interactions energy: -253.904 where: short stacking energy: -104.409 Base-Backbone interact. energy: -1.018 local terms energy: -99.134031 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -27.066 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: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -328.423745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.423745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.423745 (E_RNA) where: Base-Base interactions energy: -224.647 where: short stacking energy: -100.995 Base-Backbone interact. energy: -0.729 local terms energy: -103.047767 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -25.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -318.491408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.491408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.491408 (E_RNA) where: Base-Base interactions energy: -218.233 where: short stacking energy: -102.354 Base-Backbone interact. energy: -0.585 local terms energy: -99.673166 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -25.955 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: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -249.598487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.598487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.598487 (E_RNA) where: Base-Base interactions energy: -160.175 where: short stacking energy: -67.993 Base-Backbone interact. energy: -0.704 local terms energy: -88.719487 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -17.388 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: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -229.034912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.034912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.034912 (E_RNA) where: Base-Base interactions energy: -139.842 where: short stacking energy: -72.869 Base-Backbone interact. energy: -1.579 local terms energy: -87.614381 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -17.577 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -205.337098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.337098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.337098 (E_RNA) where: Base-Base interactions energy: -124.123 where: short stacking energy: -56.869 Base-Backbone interact. energy: 0.195 local terms energy: -81.409191 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -7.311 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: 235 Temperature: 1.350000 Total energy: -121.289807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.289807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.289807 (E_RNA) where: Base-Base interactions energy: -50.189 where: short stacking energy: -51.389 Base-Backbone interact. energy: -0.039 local terms energy: -71.061971 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -369.844172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.844172 (E_RNA) where: Base-Base interactions energy: -258.657 where: short stacking energy: -92.842 Base-Backbone interact. energy: -0.270 local terms energy: -110.917314 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -368.680895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.680895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.680895 (E_RNA) where: Base-Base interactions energy: -252.871 where: short stacking energy: -103.825 Base-Backbone interact. energy: -2.466 local terms energy: -113.344163 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -351.265038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.265038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.265038 (E_RNA) where: Base-Base interactions energy: -236.560 where: short stacking energy: -90.372 Base-Backbone interact. energy: -0.660 local terms energy: -114.044728 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -343.740773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.740773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.740773 (E_RNA) where: Base-Base interactions energy: -237.363 where: short stacking energy: -96.367 Base-Backbone interact. energy: -0.513 local terms energy: -105.865228 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -26.842 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -326.375702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.375702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.375702 (E_RNA) where: Base-Base interactions energy: -224.172 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.164 local terms energy: -102.039767 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -25.704 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: 236 Temperature: 1.150000 Total energy: -327.394906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.394906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.394906 (E_RNA) where: Base-Base interactions energy: -218.111 where: short stacking energy: -93.186 Base-Backbone interact. energy: -0.011 local terms energy: -109.272745 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -264.241517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.241517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.241517 (E_RNA) where: Base-Base interactions energy: -177.432 where: short stacking energy: -74.373 Base-Backbone interact. energy: -0.298 local terms energy: -86.511570 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -226.073368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.073368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.073368 (E_RNA) where: Base-Base interactions energy: -147.674 where: short stacking energy: -80.263 Base-Backbone interact. energy: -0.056 local terms energy: -78.342598 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -196.876704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.876704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.876704 (E_RNA) where: Base-Base interactions energy: -127.270 where: short stacking energy: -56.580 Base-Backbone interact. energy: 0.424 local terms energy: -70.030501 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -113.768606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.768606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.768606 (E_RNA) where: Base-Base interactions energy: -40.767 where: short stacking energy: -40.582 Base-Backbone interact. energy: -0.108 local terms energy: -72.893332 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -11.722 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: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -385.003562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.003562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.003562 (E_RNA) where: Base-Base interactions energy: -266.347 where: short stacking energy: -100.282 Base-Backbone interact. energy: -0.532 local terms energy: -118.124930 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -26.675 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: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -360.753994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.753994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.753994 (E_RNA) where: Base-Base interactions energy: -244.078 where: short stacking energy: -87.115 Base-Backbone interact. energy: 0.310 local terms energy: -116.985875 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -357.293292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.293292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.293292 (E_RNA) where: Base-Base interactions energy: -255.442 where: short stacking energy: -88.525 Base-Backbone interact. energy: -0.668 local terms energy: -101.183040 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -322.137334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.137334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.137334 (E_RNA) where: Base-Base interactions energy: -215.897 where: short stacking energy: -94.662 Base-Backbone interact. energy: -0.032 local terms energy: -106.208046 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -341.000599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.000599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.000599 (E_RNA) where: Base-Base interactions energy: -236.840 where: short stacking energy: -92.763 Base-Backbone interact. energy: -0.301 local terms energy: -103.859790 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -326.127080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.127080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.127080 (E_RNA) where: Base-Base interactions energy: -229.901 where: short stacking energy: -97.524 Base-Backbone interact. energy: -0.759 local terms energy: -95.466653 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -267.093324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.093324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.093324 (E_RNA) where: Base-Base interactions energy: -171.535 where: short stacking energy: -83.152 Base-Backbone interact. energy: 1.282 local terms energy: -96.839783 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -23.998 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: 237 Temperature: 1.250000 Total energy: -180.743854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.743854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.743854 (E_RNA) where: Base-Base interactions energy: -103.402 where: short stacking energy: -57.614 Base-Backbone interact. energy: -0.228 local terms energy: -77.114256 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -181.157905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.157905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.157905 (E_RNA) where: Base-Base interactions energy: -107.365 where: short stacking energy: -64.103 Base-Backbone interact. energy: 1.364 local terms energy: -75.156448 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -7.726 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: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -109.167969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.167969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.167969 (E_RNA) where: Base-Base interactions energy: -40.871 where: short stacking energy: -36.621 Base-Backbone interact. energy: -0.276 local terms energy: -68.020782 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -376.140924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.140924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.140924 (E_RNA) where: Base-Base interactions energy: -264.163 where: short stacking energy: -111.872 Base-Backbone interact. energy: -0.041 local terms energy: -111.936680 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -362.716349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.716349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.716349 (E_RNA) where: Base-Base interactions energy: -246.068 where: short stacking energy: -98.106 Base-Backbone interact. energy: -0.979 local terms energy: -115.668908 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -17.509 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: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -334.642324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.642324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.642324 (E_RNA) where: Base-Base interactions energy: -225.818 where: short stacking energy: -106.568 Base-Backbone interact. energy: -0.061 local terms energy: -108.763119 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -15.971 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -348.991509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.991509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.991509 (E_RNA) where: Base-Base interactions energy: -246.020 where: short stacking energy: -91.520 Base-Backbone interact. energy: 0.804 local terms energy: -103.775540 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -334.487057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.487057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.487057 (E_RNA) where: Base-Base interactions energy: -230.760 where: short stacking energy: -87.978 Base-Backbone interact. energy: -1.136 local terms energy: -102.591064 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -322.792126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.792126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.792126 (E_RNA) where: Base-Base interactions energy: -211.506 where: short stacking energy: -97.897 Base-Backbone interact. energy: -0.047 local terms energy: -111.238502 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -278.016431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.016431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.016431 (E_RNA) where: Base-Base interactions energy: -176.530 where: short stacking energy: -90.657 Base-Backbone interact. energy: -0.083 local terms energy: -101.402722 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -27.390 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: 238 Temperature: 1.250000 Total energy: -216.444772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.444772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.444772 (E_RNA) where: Base-Base interactions energy: -125.842 where: short stacking energy: -60.656 Base-Backbone interact. energy: -0.190 local terms energy: -90.412758 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -156.744400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.744400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.744400 (E_RNA) where: Base-Base interactions energy: -85.720 where: short stacking energy: -42.914 Base-Backbone interact. energy: -0.214 local terms energy: -70.809662 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -17.474 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: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -124.011612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.011612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.011612 (E_RNA) where: Base-Base interactions energy: -49.279 where: short stacking energy: -42.887 Base-Backbone interact. energy: -0.188 local terms energy: -74.545335 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -7.849 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: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -375.470264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.470264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.470264 (E_RNA) where: Base-Base interactions energy: -259.857 where: short stacking energy: -106.857 Base-Backbone interact. energy: -0.085 local terms energy: -115.528312 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -356.826790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.826790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.826790 (E_RNA) where: Base-Base interactions energy: -235.235 where: short stacking energy: -110.983 Base-Backbone interact. energy: 0.150 local terms energy: -121.741982 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -368.820166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.820166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.820166 (E_RNA) where: Base-Base interactions energy: -253.771 where: short stacking energy: -101.853 Base-Backbone interact. energy: -0.347 local terms energy: -114.702674 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.382 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: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -348.369018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.369018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.369018 (E_RNA) where: Base-Base interactions energy: -241.665 where: short stacking energy: -99.952 Base-Backbone interact. energy: -0.290 local terms energy: -106.413819 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -344.450810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.450810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.450810 (E_RNA) where: Base-Base interactions energy: -240.068 where: short stacking energy: -99.961 Base-Backbone interact. energy: -0.613 local terms energy: -103.770211 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -260.130482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.130482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.130482 (E_RNA) where: Base-Base interactions energy: -170.624 where: short stacking energy: -81.633 Base-Backbone interact. energy: -0.425 local terms energy: -89.082050 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -16.217 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: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -308.590308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.590308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.590308 (E_RNA) where: Base-Base interactions energy: -209.918 where: short stacking energy: -82.200 Base-Backbone interact. energy: -1.236 local terms energy: -97.436096 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -183.624599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.624599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.624599 (E_RNA) where: Base-Base interactions energy: -94.892 where: short stacking energy: -63.225 Base-Backbone interact. energy: -0.151 local terms energy: -88.582299 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -13.483 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: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -208.153706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.153706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.153706 (E_RNA) where: Base-Base interactions energy: -116.223 where: short stacking energy: -66.794 Base-Backbone interact. energy: -0.617 local terms energy: -91.313323 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -112.553732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.553732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.553732 (E_RNA) where: Base-Base interactions energy: -36.389 where: short stacking energy: -36.389 Base-Backbone interact. energy: -0.004 local terms energy: -76.161257 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: 0.001 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: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -366.650531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.650531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.650531 (E_RNA) where: Base-Base interactions energy: -255.558 where: short stacking energy: -102.631 Base-Backbone interact. energy: -0.200 local terms energy: -110.892149 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -362.566018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.566018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.566018 (E_RNA) where: Base-Base interactions energy: -242.944 where: short stacking energy: -114.339 Base-Backbone interact. energy: -0.026 local terms energy: -119.595597 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -356.099144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.099144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.099144 (E_RNA) where: Base-Base interactions energy: -245.411 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.762 local terms energy: -109.926086 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -16.236 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: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -349.293336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.293336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.293336 (E_RNA) where: Base-Base interactions energy: -242.997 where: short stacking energy: -99.018 Base-Backbone interact. energy: -0.084 local terms energy: -106.212826 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -340.840604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.840604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.840604 (E_RNA) where: Base-Base interactions energy: -235.466 where: short stacking energy: -87.813 Base-Backbone interact. energy: -0.051 local terms energy: -105.323521 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -21.620 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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -292.508434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.508434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.508434 (E_RNA) where: Base-Base interactions energy: -185.978 where: short stacking energy: -91.483 Base-Backbone interact. energy: -0.070 local terms energy: -106.460526 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -319.186259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.186259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.186259 (E_RNA) where: Base-Base interactions energy: -208.818 where: short stacking energy: -94.362 Base-Backbone interact. energy: 1.330 local terms energy: -111.697844 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -180.987753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.987753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.987753 (E_RNA) where: Base-Base interactions energy: -101.864 where: short stacking energy: -59.720 Base-Backbone interact. energy: -0.327 local terms energy: -78.796503 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -198.646679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.646679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.646679 (E_RNA) where: Base-Base interactions energy: -108.897 where: short stacking energy: -59.561 Base-Backbone interact. energy: -0.130 local terms energy: -89.619427 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -116.817428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.817428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.817428 (E_RNA) where: Base-Base interactions energy: -50.116 where: short stacking energy: -29.329 Base-Backbone interact. energy: -0.331 local terms energy: -66.370403 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: 2.315 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: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -364.016105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.016105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.016105 (E_RNA) where: Base-Base interactions energy: -248.435 where: short stacking energy: -102.554 Base-Backbone interact. energy: -0.188 local terms energy: -115.392936 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -369.089258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.089258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.089258 (E_RNA) where: Base-Base interactions energy: -260.758 where: short stacking energy: -96.489 Base-Backbone interact. energy: -0.408 local terms energy: -107.923491 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -338.828130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.828130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.828130 (E_RNA) where: Base-Base interactions energy: -233.834 where: short stacking energy: -105.009 Base-Backbone interact. energy: -0.653 local terms energy: -104.340845 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -26.451 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: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -346.005353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.005353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.005353 (E_RNA) where: Base-Base interactions energy: -238.775 where: short stacking energy: -97.336 Base-Backbone interact. energy: -0.139 local terms energy: -107.091190 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -356.349086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.349086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.349086 (E_RNA) where: Base-Base interactions energy: -252.708 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.301 local terms energy: -103.339480 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -23.104 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: 241 Temperature: 1.150000 Total energy: -306.608881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.608881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.608881 (E_RNA) where: Base-Base interactions energy: -210.107 where: short stacking energy: -99.269 Base-Backbone interact. energy: -0.211 local terms energy: -96.290615 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -14.613 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: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -270.770846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.770846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.770846 (E_RNA) where: Base-Base interactions energy: -176.362 where: short stacking energy: -84.236 Base-Backbone interact. energy: -0.862 local terms energy: -93.547039 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -20.799 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: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -205.612269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.612269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.612269 (E_RNA) where: Base-Base interactions energy: -124.711 where: short stacking energy: -62.968 Base-Backbone interact. energy: -0.670 local terms energy: -80.230479 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -179.406097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.406097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.406097 (E_RNA) where: Base-Base interactions energy: -109.476 where: short stacking energy: -62.030 Base-Backbone interact. energy: -0.818 local terms energy: -69.111760 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -123.090715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.090715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.090715 (E_RNA) where: Base-Base interactions energy: -58.777 where: short stacking energy: -36.448 Base-Backbone interact. energy: -0.148 local terms energy: -64.164996 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -5.096 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: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -378.909934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.909934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.909934 (E_RNA) where: Base-Base interactions energy: -265.822 where: short stacking energy: -106.872 Base-Backbone interact. energy: -0.540 local terms energy: -112.547460 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -356.720317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.720317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.720317 (E_RNA) where: Base-Base interactions energy: -245.967 where: short stacking energy: -101.630 Base-Backbone interact. energy: -0.475 local terms energy: -110.278600 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -28.827 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: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -351.102924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.102924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.102924 (E_RNA) where: Base-Base interactions energy: -242.173 where: short stacking energy: -92.553 Base-Backbone interact. energy: -0.822 local terms energy: -108.108104 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -333.023110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.023110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.023110 (E_RNA) where: Base-Base interactions energy: -227.472 where: short stacking energy: -92.611 Base-Backbone interact. energy: -0.068 local terms energy: -105.482713 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.957 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: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -354.583762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.583762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.583762 (E_RNA) where: Base-Base interactions energy: -246.306 where: short stacking energy: -92.776 Base-Backbone interact. energy: -0.582 local terms energy: -107.696099 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -298.150604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.150604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.150604 (E_RNA) where: Base-Base interactions energy: -192.028 where: short stacking energy: -85.336 Base-Backbone interact. energy: -0.637 local terms energy: -105.485040 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -269.628275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.628275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.628275 (E_RNA) where: Base-Base interactions energy: -167.924 where: short stacking energy: -71.558 Base-Backbone interact. energy: -0.595 local terms energy: -101.110106 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -213.807813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.807813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.807813 (E_RNA) where: Base-Base interactions energy: -130.395 where: short stacking energy: -55.904 Base-Backbone interact. energy: -0.524 local terms energy: -82.888275 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -168.001831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.001831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.001831 (E_RNA) where: Base-Base interactions energy: -101.726 where: short stacking energy: -55.045 Base-Backbone interact. energy: -0.580 local terms energy: -65.695388 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: 2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -131.680774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.680774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.680774 (E_RNA) where: Base-Base interactions energy: -54.974 where: short stacking energy: -42.114 Base-Backbone interact. energy: -0.336 local terms energy: -76.371013 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -15.091 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: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -376.099643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.099643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.099643 (E_RNA) where: Base-Base interactions energy: -261.369 where: short stacking energy: -106.515 Base-Backbone interact. energy: -0.278 local terms energy: -114.453181 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -19.609 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: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -346.911365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.911365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.911365 (E_RNA) where: Base-Base interactions energy: -243.493 where: short stacking energy: -93.423 Base-Backbone interact. energy: -0.803 local terms energy: -102.615215 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -23.629 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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -348.702911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.702911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.702911 (E_RNA) where: Base-Base interactions energy: -240.695 where: short stacking energy: -86.203 Base-Backbone interact. energy: -0.775 local terms energy: -107.232684 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -358.143082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.143082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.143082 (E_RNA) where: Base-Base interactions energy: -254.328 where: short stacking energy: -92.202 Base-Backbone interact. energy: -0.366 local terms energy: -103.448758 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -16.845 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -332.945300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.945300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.945300 (E_RNA) where: Base-Base interactions energy: -224.937 where: short stacking energy: -104.149 Base-Backbone interact. energy: -0.422 local terms energy: -107.586022 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -312.583283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.583283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.583283 (E_RNA) where: Base-Base interactions energy: -214.461 where: short stacking energy: -101.075 Base-Backbone interact. energy: -0.314 local terms energy: -97.808307 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -26.875 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: 243 Temperature: 1.200000 Total energy: -259.136496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.136496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.136496 (E_RNA) where: Base-Base interactions energy: -160.320 where: short stacking energy: -69.014 Base-Backbone interact. energy: 1.424 local terms energy: -100.240267 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -14.559 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: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -154.717251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.717251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.717251 (E_RNA) where: Base-Base interactions energy: -78.100 where: short stacking energy: -39.648 Base-Backbone interact. energy: 1.720 local terms energy: -78.337150 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -2.852 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -179.091527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.091527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.091527 (E_RNA) where: Base-Base interactions energy: -107.222 where: short stacking energy: -52.170 Base-Backbone interact. energy: -0.535 local terms energy: -71.335204 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -8.830 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: 243 Temperature: 1.350000 Total energy: -119.424600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.424600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.424600 (E_RNA) where: Base-Base interactions energy: -40.352 where: short stacking energy: -31.590 Base-Backbone interact. energy: -1.110 local terms energy: -77.962944 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -378.937406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.937406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.937406 (E_RNA) where: Base-Base interactions energy: -262.138 where: short stacking energy: -101.096 Base-Backbone interact. energy: -0.218 local terms energy: -116.580922 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -341.577550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.577550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.577550 (E_RNA) where: Base-Base interactions energy: -231.778 where: short stacking energy: -87.432 Base-Backbone interact. energy: -0.388 local terms energy: -109.412080 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -16.713 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: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -362.366420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.366420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.366420 (E_RNA) where: Base-Base interactions energy: -251.047 where: short stacking energy: -98.503 Base-Backbone interact. energy: -0.558 local terms energy: -110.761047 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -341.498425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.498425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.498425 (E_RNA) where: Base-Base interactions energy: -235.126 where: short stacking energy: -96.183 Base-Backbone interact. energy: -0.156 local terms energy: -106.215953 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -304.276753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.276753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.276753 (E_RNA) where: Base-Base interactions energy: -198.901 where: short stacking energy: -87.993 Base-Backbone interact. energy: -0.282 local terms energy: -105.094008 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -313.841042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.841042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.841042 (E_RNA) where: Base-Base interactions energy: -213.932 where: short stacking energy: -88.051 Base-Backbone interact. energy: -0.008 local terms energy: -99.901122 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -25.417 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: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -263.499433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.499433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.499433 (E_RNA) where: Base-Base interactions energy: -175.570 where: short stacking energy: -82.655 Base-Backbone interact. energy: 0.672 local terms energy: -88.600924 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -167.966355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.966355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.966355 (E_RNA) where: Base-Base interactions energy: -81.603 where: short stacking energy: -51.324 Base-Backbone interact. energy: -0.280 local terms energy: -86.083521 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -192.390754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.390754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.390754 (E_RNA) where: Base-Base interactions energy: -113.623 where: short stacking energy: -61.212 Base-Backbone interact. energy: -0.262 local terms energy: -78.505762 where: bonds (distance) C4'-P energy: -9.064 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -113.262123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.262123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.262123 (E_RNA) where: Base-Base interactions energy: -35.067 where: short stacking energy: -34.094 Base-Backbone interact. energy: 0.539 local terms energy: -78.734051 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -375.905454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.905454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.905454 (E_RNA) where: Base-Base interactions energy: -259.175 where: short stacking energy: -103.476 Base-Backbone interact. energy: -0.284 local terms energy: -116.446906 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -363.641994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.641994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.641994 (E_RNA) where: Base-Base interactions energy: -253.996 where: short stacking energy: -92.399 Base-Backbone interact. energy: -0.992 local terms energy: -108.653723 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -352.217771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.217771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.217771 (E_RNA) where: Base-Base interactions energy: -238.473 where: short stacking energy: -99.151 Base-Backbone interact. energy: -2.029 local terms energy: -111.716188 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -341.113144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.113144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.113144 (E_RNA) where: Base-Base interactions energy: -241.320 where: short stacking energy: -98.677 Base-Backbone interact. energy: -0.260 local terms energy: -99.532456 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -310.346130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.346130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.346130 (E_RNA) where: Base-Base interactions energy: -204.196 where: short stacking energy: -76.690 Base-Backbone interact. energy: -0.316 local terms energy: -105.834429 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -316.137869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.137869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.137869 (E_RNA) where: Base-Base interactions energy: -211.118 where: short stacking energy: -79.734 Base-Backbone interact. energy: -0.125 local terms energy: -104.894779 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -277.253788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.253788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.253788 (E_RNA) where: Base-Base interactions energy: -169.725 where: short stacking energy: -88.450 Base-Backbone interact. energy: -0.019 local terms energy: -107.509727 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -25.133 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -213.259527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.259527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.259527 (E_RNA) where: Base-Base interactions energy: -127.301 where: short stacking energy: -73.563 Base-Backbone interact. energy: 0.286 local terms energy: -86.244500 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -176.646423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.646423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.646423 (E_RNA) where: Base-Base interactions energy: -83.764 where: short stacking energy: -59.817 Base-Backbone interact. energy: -0.151 local terms energy: -92.731153 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -13.789 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: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -122.208781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.208781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.208781 (E_RNA) where: Base-Base interactions energy: -50.863 where: short stacking energy: -35.771 Base-Backbone interact. energy: 0.310 local terms energy: -71.655332 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -379.750065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.750065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.750065 (E_RNA) where: Base-Base interactions energy: -263.680 where: short stacking energy: -101.805 Base-Backbone interact. energy: -0.704 local terms energy: -115.365676 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -17.474 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -372.846335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.846335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.846335 (E_RNA) where: Base-Base interactions energy: -264.837 where: short stacking energy: -97.018 Base-Backbone interact. energy: -0.329 local terms energy: -107.679834 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -348.319934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.319934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.319934 (E_RNA) where: Base-Base interactions energy: -235.780 where: short stacking energy: -88.840 Base-Backbone interact. energy: -0.275 local terms energy: -112.265512 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -338.824214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.824214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.824214 (E_RNA) where: Base-Base interactions energy: -234.347 where: short stacking energy: -89.374 Base-Backbone interact. energy: -0.227 local terms energy: -104.249919 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -22.399 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: 246 Temperature: 1.100000 Total energy: -336.239301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.239301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.239301 (E_RNA) where: Base-Base interactions energy: -236.448 where: short stacking energy: -91.799 Base-Backbone interact. energy: -0.249 local terms energy: -99.541825 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -301.261257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.261257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.261257 (E_RNA) where: Base-Base interactions energy: -195.782 where: short stacking energy: -92.442 Base-Backbone interact. energy: -0.032 local terms energy: -105.447562 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -275.509669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.509669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.509669 (E_RNA) where: Base-Base interactions energy: -187.576 where: short stacking energy: -88.235 Base-Backbone interact. energy: -0.180 local terms energy: -87.753435 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -207.115292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.115292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.115292 (E_RNA) where: Base-Base interactions energy: -125.978 where: short stacking energy: -59.533 Base-Backbone interact. energy: -0.266 local terms energy: -80.871439 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -167.320752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.320752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.320752 (E_RNA) where: Base-Base interactions energy: -96.468 where: short stacking energy: -57.322 Base-Backbone interact. energy: 0.141 local terms energy: -70.994113 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -4.077 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: 246 Temperature: 1.350000 Total energy: -116.510836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.510836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.510836 (E_RNA) where: Base-Base interactions energy: -49.288 where: short stacking energy: -48.634 Base-Backbone interact. energy: 0.568 local terms energy: -67.791057 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -7.630 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: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -375.146453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.146453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.146453 (E_RNA) where: Base-Base interactions energy: -263.980 where: short stacking energy: -105.221 Base-Backbone interact. energy: -0.043 local terms energy: -111.122833 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -26.578 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -367.029072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.029072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.029072 (E_RNA) where: Base-Base interactions energy: -259.695 where: short stacking energy: -96.286 Base-Backbone interact. energy: -0.732 local terms energy: -106.602242 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -355.442985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.442985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.442985 (E_RNA) where: Base-Base interactions energy: -249.542 where: short stacking energy: -103.184 Base-Backbone interact. energy: -0.406 local terms energy: -105.494676 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -324.338726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.338726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.338726 (E_RNA) where: Base-Base interactions energy: -228.786 where: short stacking energy: -89.235 Base-Backbone interact. energy: -0.219 local terms energy: -95.333207 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -15.851 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -333.971016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.971016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.971016 (E_RNA) where: Base-Base interactions energy: -234.143 where: short stacking energy: -92.912 Base-Backbone interact. energy: -0.364 local terms energy: -99.463410 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -265.558654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.558654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.558654 (E_RNA) where: Base-Base interactions energy: -172.186 where: short stacking energy: -74.719 Base-Backbone interact. energy: 1.175 local terms energy: -94.547902 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -298.835126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.835126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.835126 (E_RNA) where: Base-Base interactions energy: -194.772 where: short stacking energy: -80.416 Base-Backbone interact. energy: -0.966 local terms energy: -103.097640 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -21.648 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: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -170.995678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.995678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.995678 (E_RNA) where: Base-Base interactions energy: -90.482 where: short stacking energy: -53.700 Base-Backbone interact. energy: -0.601 local terms energy: -79.912852 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.690 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: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -181.770816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.770816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.770816 (E_RNA) where: Base-Base interactions energy: -106.410 where: short stacking energy: -50.094 Base-Backbone interact. energy: -0.062 local terms energy: -75.298800 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -114.493337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.493337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.493337 (E_RNA) where: Base-Base interactions energy: -46.089 where: short stacking energy: -42.011 Base-Backbone interact. energy: -0.313 local terms energy: -68.092273 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -9.836 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -3.809 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: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -376.162858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.162858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.162858 (E_RNA) where: Base-Base interactions energy: -260.131 where: short stacking energy: -95.848 Base-Backbone interact. energy: -0.902 local terms energy: -115.129783 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -17.777 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: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -372.439557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.439557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.439557 (E_RNA) where: Base-Base interactions energy: -263.536 where: short stacking energy: -101.868 Base-Backbone interact. energy: 0.553 local terms energy: -109.456114 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -339.386279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.386279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.386279 (E_RNA) where: Base-Base interactions energy: -239.625 where: short stacking energy: -97.526 Base-Backbone interact. energy: -0.656 local terms energy: -99.105629 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -356.700340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.700340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.700340 (E_RNA) where: Base-Base interactions energy: -244.200 where: short stacking energy: -97.587 Base-Backbone interact. energy: -0.011 local terms energy: -112.489885 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -12.829 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: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -289.027587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.027587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.027587 (E_RNA) where: Base-Base interactions energy: -188.768 where: short stacking energy: -98.336 Base-Backbone interact. energy: -0.203 local terms energy: -100.056030 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -328.796106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.796106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.796106 (E_RNA) where: Base-Base interactions energy: -230.642 where: short stacking energy: -91.652 Base-Backbone interact. energy: -0.420 local terms energy: -97.734079 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -13.627 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: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -310.485782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.485782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.485782 (E_RNA) where: Base-Base interactions energy: -209.107 where: short stacking energy: -97.816 Base-Backbone interact. energy: 1.275 local terms energy: -102.653870 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -149.144208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.144208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.144208 (E_RNA) where: Base-Base interactions energy: -73.587 where: short stacking energy: -58.460 Base-Backbone interact. energy: -0.167 local terms energy: -75.390035 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -10.584 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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -157.488931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.488931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.488931 (E_RNA) where: Base-Base interactions energy: -85.579 where: short stacking energy: -38.689 Base-Backbone interact. energy: -0.577 local terms energy: -71.333794 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -118.167982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.167982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.167982 (E_RNA) where: Base-Base interactions energy: -46.126 where: short stacking energy: -46.126 Base-Backbone interact. energy: 0.640 local terms energy: -72.682138 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -376.894606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.894606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.894606 (E_RNA) where: Base-Base interactions energy: -263.343 where: short stacking energy: -100.645 Base-Backbone interact. energy: -0.742 local terms energy: -112.809795 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -373.501371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.501371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.501371 (E_RNA) where: Base-Base interactions energy: -266.000 where: short stacking energy: -109.503 Base-Backbone interact. energy: -0.156 local terms energy: -107.344452 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -348.236625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.236625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.236625 (E_RNA) where: Base-Base interactions energy: -233.862 where: short stacking energy: -109.931 Base-Backbone interact. energy: -0.026 local terms energy: -114.348328 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -346.750482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.750482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.750482 (E_RNA) where: Base-Base interactions energy: -245.109 where: short stacking energy: -96.252 Base-Backbone interact. energy: -0.252 local terms energy: -101.389918 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -277.672217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.672217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.672217 (E_RNA) where: Base-Base interactions energy: -182.661 where: short stacking energy: -75.517 Base-Backbone interact. energy: -1.022 local terms energy: -93.989592 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -16.580 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: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -308.979984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.979984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.979984 (E_RNA) where: Base-Base interactions energy: -208.192 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.027 local terms energy: -100.760786 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -16.409 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: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -326.670230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.670230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.670230 (E_RNA) where: Base-Base interactions energy: -230.096 where: short stacking energy: -87.002 Base-Backbone interact. energy: -0.124 local terms energy: -96.450012 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -20.799 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -154.553458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.553458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.553458 (E_RNA) where: Base-Base interactions energy: -81.082 where: short stacking energy: -32.545 Base-Backbone interact. energy: -0.942 local terms energy: -72.529073 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -121.926253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.926253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.926253 (E_RNA) where: Base-Base interactions energy: -47.376 where: short stacking energy: -30.775 Base-Backbone interact. energy: -0.786 local terms energy: -73.764079 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -0.812 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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -113.133823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.133823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.133823 (E_RNA) where: Base-Base interactions energy: -42.984 where: short stacking energy: -33.231 Base-Backbone interact. energy: 0.477 local terms energy: -70.626377 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -382.401418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.401418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.401418 (E_RNA) where: Base-Base interactions energy: -269.753 where: short stacking energy: -107.494 Base-Backbone interact. energy: -1.131 local terms energy: -111.517953 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -368.771943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.771943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.771943 (E_RNA) where: Base-Base interactions energy: -257.406 where: short stacking energy: -98.514 Base-Backbone interact. energy: -0.361 local terms energy: -111.004069 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -352.663135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.663135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.663135 (E_RNA) where: Base-Base interactions energy: -240.280 where: short stacking energy: -95.331 Base-Backbone interact. energy: -0.208 local terms energy: -112.174692 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -333.533682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.533682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.533682 (E_RNA) where: Base-Base interactions energy: -221.623 where: short stacking energy: -109.266 Base-Backbone interact. energy: -0.130 local terms energy: -111.780744 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -315.765907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.765907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.765907 (E_RNA) where: Base-Base interactions energy: -206.951 where: short stacking energy: -96.025 Base-Backbone interact. energy: 1.137 local terms energy: -109.951858 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -285.540506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.540506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.540506 (E_RNA) where: Base-Base interactions energy: -180.603 where: short stacking energy: -83.164 Base-Backbone interact. energy: -0.645 local terms energy: -104.292817 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -12.648 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: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -330.087634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.087634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.087634 (E_RNA) where: Base-Base interactions energy: -227.617 where: short stacking energy: -85.989 Base-Backbone interact. energy: -0.235 local terms energy: -102.235839 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -131.948112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.948112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.948112 (E_RNA) where: Base-Base interactions energy: -47.262 where: short stacking energy: -33.361 Base-Backbone interact. energy: -0.270 local terms energy: -84.416446 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -146.022238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.022238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.022238 (E_RNA) where: Base-Base interactions energy: -68.543 where: short stacking energy: -40.888 Base-Backbone interact. energy: -0.314 local terms energy: -77.165313 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -12.390 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: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -130.700652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.700652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.700652 (E_RNA) where: Base-Base interactions energy: -64.424 where: short stacking energy: -24.344 Base-Backbone interact. energy: 0.293 local terms energy: -66.569815 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: 3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -374.683086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.683086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.683086 (E_RNA) where: Base-Base interactions energy: -266.756 where: short stacking energy: -102.243 Base-Backbone interact. energy: -0.159 local terms energy: -107.768563 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -360.624485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.624485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.624485 (E_RNA) where: Base-Base interactions energy: -248.137 where: short stacking energy: -93.413 Base-Backbone interact. energy: 0.225 local terms energy: -112.712604 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -348.910105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.910105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.910105 (E_RNA) where: Base-Base interactions energy: -245.155 where: short stacking energy: -87.823 Base-Backbone interact. energy: 0.345 local terms energy: -104.099761 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -332.143267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.143267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.143267 (E_RNA) where: Base-Base interactions energy: -225.260 where: short stacking energy: -105.703 Base-Backbone interact. energy: -0.575 local terms energy: -106.308645 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -318.191503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.191503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.191503 (E_RNA) where: Base-Base interactions energy: -222.286 where: short stacking energy: -90.239 Base-Backbone interact. energy: -0.115 local terms energy: -95.790112 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -13.979 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: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -338.164569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.164569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.164569 (E_RNA) where: Base-Base interactions energy: -236.791 where: short stacking energy: -90.956 Base-Backbone interact. energy: -0.325 local terms energy: -101.047790 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -26.129 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: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -263.914001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.914001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.914001 (E_RNA) where: Base-Base interactions energy: -166.588 where: short stacking energy: -74.561 Base-Backbone interact. energy: -0.255 local terms energy: -97.071760 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -127.627481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.627481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.627481 (E_RNA) where: Base-Base interactions energy: -52.880 where: short stacking energy: -39.416 Base-Backbone interact. energy: 0.267 local terms energy: -75.014484 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -12.263 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: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -156.464801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.464801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.464801 (E_RNA) where: Base-Base interactions energy: -83.864 where: short stacking energy: -53.472 Base-Backbone interact. energy: -0.424 local terms energy: -72.176931 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -114.242610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.242610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.242610 (E_RNA) where: Base-Base interactions energy: -52.971 where: short stacking energy: -39.215 Base-Backbone interact. energy: -0.443 local terms energy: -60.828180 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -376.996611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.996611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.996611 (E_RNA) where: Base-Base interactions energy: -259.969 where: short stacking energy: -104.560 Base-Backbone interact. energy: -0.275 local terms energy: -116.752999 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -364.860055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.860055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.860055 (E_RNA) where: Base-Base interactions energy: -257.558 where: short stacking energy: -97.161 Base-Backbone interact. energy: -1.274 local terms energy: -106.027860 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -17.857 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: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -356.911361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.911361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.911361 (E_RNA) where: Base-Base interactions energy: -247.794 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.331 local terms energy: -108.786180 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -22.848 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: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -326.111703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.111703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.111703 (E_RNA) where: Base-Base interactions energy: -216.429 where: short stacking energy: -87.217 Base-Backbone interact. energy: -0.453 local terms energy: -109.230407 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -340.096944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.096944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.096944 (E_RNA) where: Base-Base interactions energy: -235.185 where: short stacking energy: -93.539 Base-Backbone interact. energy: -0.108 local terms energy: -104.804141 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -305.149784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.149784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.149784 (E_RNA) where: Base-Base interactions energy: -200.529 where: short stacking energy: -91.427 Base-Backbone interact. energy: -1.650 local terms energy: -102.970935 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -274.273900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.273900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.273900 (E_RNA) where: Base-Base interactions energy: -175.647 where: short stacking energy: -86.437 Base-Backbone interact. energy: -0.083 local terms energy: -98.543753 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -198.352999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.352999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.352999 (E_RNA) where: Base-Base interactions energy: -108.890 where: short stacking energy: -64.692 Base-Backbone interact. energy: 1.496 local terms energy: -90.958343 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -11.575 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: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -183.276831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.276831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.276831 (E_RNA) where: Base-Base interactions energy: -108.693 where: short stacking energy: -57.766 Base-Backbone interact. energy: -0.873 local terms energy: -73.710191 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: 1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -139.418922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.418922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.418922 (E_RNA) where: Base-Base interactions energy: -53.775 where: short stacking energy: -32.185 Base-Backbone interact. energy: -0.270 local terms energy: -85.374223 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -3.553 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: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -379.650200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.650200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.650200 (E_RNA) where: Base-Base interactions energy: -270.563 where: short stacking energy: -105.391 Base-Backbone interact. energy: -0.208 local terms energy: -108.879101 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -18.051 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: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -364.387951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.387951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.387951 (E_RNA) where: Base-Base interactions energy: -251.639 where: short stacking energy: -95.750 Base-Backbone interact. energy: -0.786 local terms energy: -111.963410 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -22.944 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -362.182792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.182792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.182792 (E_RNA) where: Base-Base interactions energy: -263.663 where: short stacking energy: -96.829 Base-Backbone interact. energy: -1.457 local terms energy: -97.063519 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -13.492 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: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -357.398415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.398415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.398415 (E_RNA) where: Base-Base interactions energy: -252.724 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.095 local terms energy: -104.578982 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -327.248261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.248261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.248261 (E_RNA) where: Base-Base interactions energy: -223.568 where: short stacking energy: -105.806 Base-Backbone interact. energy: 0.037 local terms energy: -103.717006 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -312.945951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.945951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.945951 (E_RNA) where: Base-Base interactions energy: -204.464 where: short stacking energy: -88.573 Base-Backbone interact. energy: 0.171 local terms energy: -108.653495 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -26.692 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: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -270.718890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.718890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.718890 (E_RNA) where: Base-Base interactions energy: -168.527 where: short stacking energy: -68.966 Base-Backbone interact. energy: -0.925 local terms energy: -101.266682 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -264.511950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.511950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.511950 (E_RNA) where: Base-Base interactions energy: -166.485 where: short stacking energy: -87.542 Base-Backbone interact. energy: -0.003 local terms energy: -98.022982 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -209.673199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.673199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.673199 (E_RNA) where: Base-Base interactions energy: -126.665 where: short stacking energy: -50.930 Base-Backbone interact. energy: -0.099 local terms energy: -82.908867 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -12.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -138.016219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.016219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.016219 (E_RNA) where: Base-Base interactions energy: -80.016 where: short stacking energy: -49.190 Base-Backbone interact. energy: -0.115 local terms energy: -57.885690 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -6.426 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -371.111211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.111211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.111211 (E_RNA) where: Base-Base interactions energy: -261.015 where: short stacking energy: -100.036 Base-Backbone interact. energy: -0.080 local terms energy: -110.016496 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -370.385512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.385512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.385512 (E_RNA) where: Base-Base interactions energy: -262.423 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.465 local terms energy: -107.497545 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -354.362781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.362781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.362781 (E_RNA) where: Base-Base interactions energy: -242.886 where: short stacking energy: -94.633 Base-Backbone interact. energy: 0.013 local terms energy: -111.489607 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -356.785619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.785619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.785619 (E_RNA) where: Base-Base interactions energy: -253.224 where: short stacking energy: -94.949 Base-Backbone interact. energy: -1.857 local terms energy: -101.704563 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -335.496697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.496697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.496697 (E_RNA) where: Base-Base interactions energy: -224.312 where: short stacking energy: -96.792 Base-Backbone interact. energy: -0.704 local terms energy: -110.480587 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -312.765327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.765327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.765327 (E_RNA) where: Base-Base interactions energy: -220.635 where: short stacking energy: -99.916 Base-Backbone interact. energy: -0.628 local terms energy: -91.502317 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -253.701826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.701826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.701826 (E_RNA) where: Base-Base interactions energy: -166.549 where: short stacking energy: -73.112 Base-Backbone interact. energy: -0.118 local terms energy: -87.035653 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -11.633 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: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -238.676097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.676097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.676097 (E_RNA) where: Base-Base interactions energy: -156.715 where: short stacking energy: -70.582 Base-Backbone interact. energy: -0.198 local terms energy: -81.762843 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -269.532962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.532962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.532962 (E_RNA) where: Base-Base interactions energy: -180.272 where: short stacking energy: -70.904 Base-Backbone interact. energy: 1.459 local terms energy: -90.719900 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -124.195227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.195227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.195227 (E_RNA) where: Base-Base interactions energy: -51.558 where: short stacking energy: -45.421 Base-Backbone interact. energy: 0.116 local terms energy: -72.753825 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -370.941843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.941843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.941843 (E_RNA) where: Base-Base interactions energy: -257.586 where: short stacking energy: -102.712 Base-Backbone interact. energy: -0.508 local terms energy: -112.847471 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -360.783504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.783504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.783504 (E_RNA) where: Base-Base interactions energy: -246.490 where: short stacking energy: -95.710 Base-Backbone interact. energy: -0.336 local terms energy: -113.957601 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -15.649 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -357.347135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.347135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.347135 (E_RNA) where: Base-Base interactions energy: -249.231 where: short stacking energy: -98.229 Base-Backbone interact. energy: -0.360 local terms energy: -107.755851 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -349.497827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.497827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.497827 (E_RNA) where: Base-Base interactions energy: -255.543 where: short stacking energy: -95.216 Base-Backbone interact. energy: 1.517 local terms energy: -95.471688 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -339.965106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.965106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.965106 (E_RNA) where: Base-Base interactions energy: -231.642 where: short stacking energy: -105.993 Base-Backbone interact. energy: -0.101 local terms energy: -108.222370 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -272.644547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.644547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.644547 (E_RNA) where: Base-Base interactions energy: -172.575 where: short stacking energy: -74.416 Base-Backbone interact. energy: -0.178 local terms energy: -99.891496 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -308.410107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.410107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.410107 (E_RNA) where: Base-Base interactions energy: -215.807 where: short stacking energy: -88.533 Base-Backbone interact. energy: -0.137 local terms energy: -92.465568 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -259.034445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.034445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.034445 (E_RNA) where: Base-Base interactions energy: -164.312 where: short stacking energy: -62.134 Base-Backbone interact. energy: -0.150 local terms energy: -94.572328 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -230.078821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.078821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.078821 (E_RNA) where: Base-Base interactions energy: -142.412 where: short stacking energy: -64.350 Base-Backbone interact. energy: 1.023 local terms energy: -88.689938 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -124.263279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.263279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.263279 (E_RNA) where: Base-Base interactions energy: -46.359 where: short stacking energy: -44.876 Base-Backbone interact. energy: -0.441 local terms energy: -77.462846 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -366.562096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.562096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.562096 (E_RNA) where: Base-Base interactions energy: -252.193 where: short stacking energy: -99.738 Base-Backbone interact. energy: -0.099 local terms energy: -114.270366 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -21.421 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: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -373.428366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.428366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.428366 (E_RNA) where: Base-Base interactions energy: -256.932 where: short stacking energy: -99.473 Base-Backbone interact. energy: 1.775 local terms energy: -118.272208 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -363.637121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.637121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.637121 (E_RNA) where: Base-Base interactions energy: -254.084 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.407 local terms energy: -109.146678 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -369.144269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.144269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.144269 (E_RNA) where: Base-Base interactions energy: -260.277 where: short stacking energy: -100.038 Base-Backbone interact. energy: -0.843 local terms energy: -108.023776 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -329.685834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.685834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.685834 (E_RNA) where: Base-Base interactions energy: -219.327 where: short stacking energy: -106.834 Base-Backbone interact. energy: -0.471 local terms energy: -109.887713 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -14.916 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: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -262.055268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.055268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.055268 (E_RNA) where: Base-Base interactions energy: -171.443 where: short stacking energy: -73.390 Base-Backbone interact. energy: 1.401 local terms energy: -92.013400 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -310.657842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.657842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.657842 (E_RNA) where: Base-Base interactions energy: -209.480 where: short stacking energy: -92.966 Base-Backbone interact. energy: -0.106 local terms energy: -101.071235 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -258.390119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.390119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.390119 (E_RNA) where: Base-Base interactions energy: -169.620 where: short stacking energy: -85.898 Base-Backbone interact. energy: -0.732 local terms energy: -88.037815 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -205.617653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.617653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.617653 (E_RNA) where: Base-Base interactions energy: -121.773 where: short stacking energy: -62.821 Base-Backbone interact. energy: 0.762 local terms energy: -84.607567 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -116.951282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.951282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.951282 (E_RNA) where: Base-Base interactions energy: -43.664 where: short stacking energy: -29.135 Base-Backbone interact. energy: -0.527 local terms energy: -72.760135 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: 1.402 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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -364.770622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.770622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.770622 (E_RNA) where: Base-Base interactions energy: -250.040 where: short stacking energy: -97.323 Base-Backbone interact. energy: -0.252 local terms energy: -114.478629 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -364.814371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.814371 (E_RNA) where: Base-Base interactions energy: -248.688 where: short stacking energy: -100.778 Base-Backbone interact. energy: 0.773 local terms energy: -116.899973 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -363.590743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.590743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.590743 (E_RNA) where: Base-Base interactions energy: -254.028 where: short stacking energy: -101.564 Base-Backbone interact. energy: 0.107 local terms energy: -109.669179 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -355.092894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.092894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.092894 (E_RNA) where: Base-Base interactions energy: -246.642 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.291 local terms energy: -108.159577 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -331.731315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.731315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.731315 (E_RNA) where: Base-Base interactions energy: -220.877 where: short stacking energy: -104.858 Base-Backbone interact. energy: -0.040 local terms energy: -110.813785 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -15.489 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: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -325.523393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.523393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.523393 (E_RNA) where: Base-Base interactions energy: -215.656 where: short stacking energy: -101.259 Base-Backbone interact. energy: -0.254 local terms energy: -109.613380 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -313.439015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.439015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.439015 (E_RNA) where: Base-Base interactions energy: -211.399 where: short stacking energy: -92.416 Base-Backbone interact. energy: -0.560 local terms energy: -101.480167 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -15.632 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: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -262.874576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.874576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.874576 (E_RNA) where: Base-Base interactions energy: -170.051 where: short stacking energy: -81.145 Base-Backbone interact. energy: -1.519 local terms energy: -91.304422 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -247.051714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.051714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.051714 (E_RNA) where: Base-Base interactions energy: -160.239 where: short stacking energy: -75.271 Base-Backbone interact. energy: 1.877 local terms energy: -88.689710 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -107.837427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.837427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.837427 (E_RNA) where: Base-Base interactions energy: -36.510 where: short stacking energy: -25.553 Base-Backbone interact. energy: -0.228 local terms energy: -71.099676 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -372.800258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.800258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.800258 (E_RNA) where: Base-Base interactions energy: -254.108 where: short stacking energy: -101.892 Base-Backbone interact. energy: -0.163 local terms energy: -118.528621 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -357.202832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.202832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.202832 (E_RNA) where: Base-Base interactions energy: -246.165 where: short stacking energy: -98.491 Base-Backbone interact. energy: -0.307 local terms energy: -110.730557 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -360.481930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.481930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.481930 (E_RNA) where: Base-Base interactions energy: -257.389 where: short stacking energy: -103.294 Base-Backbone interact. energy: 0.305 local terms energy: -103.397660 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -349.464499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.464499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.464499 (E_RNA) where: Base-Base interactions energy: -243.160 where: short stacking energy: -103.080 Base-Backbone interact. energy: 0.064 local terms energy: -106.367996 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -327.262685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.262685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.262685 (E_RNA) where: Base-Base interactions energy: -221.167 where: short stacking energy: -108.577 Base-Backbone interact. energy: -0.022 local terms energy: -106.073418 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -322.001061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.001061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.001061 (E_RNA) where: Base-Base interactions energy: -218.537 where: short stacking energy: -92.429 Base-Backbone interact. energy: -0.002 local terms energy: -103.462661 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -29.579 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -309.654296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.654296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.654296 (E_RNA) where: Base-Base interactions energy: -201.440 where: short stacking energy: -91.765 Base-Backbone interact. energy: -0.132 local terms energy: -108.082421 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -268.687098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.687098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.687098 (E_RNA) where: Base-Base interactions energy: -177.853 where: short stacking energy: -92.666 Base-Backbone interact. energy: -0.226 local terms energy: -90.607583 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -118.113973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.113973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.113973 (E_RNA) where: Base-Base interactions energy: -56.873 where: short stacking energy: -38.452 Base-Backbone interact. energy: -0.413 local terms energy: -60.827389 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: 6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -222.322813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.322813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.322813 (E_RNA) where: Base-Base interactions energy: -153.963 where: short stacking energy: -64.554 Base-Backbone interact. energy: 0.164 local terms energy: -68.524049 where: bonds (distance) C4'-P energy: -10.490 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -10.925 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: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -374.366064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.366064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.366064 (E_RNA) where: Base-Base interactions energy: -253.510 where: short stacking energy: -103.311 Base-Backbone interact. energy: -0.253 local terms energy: -120.603277 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -374.299646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.299646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.299646 (E_RNA) where: Base-Base interactions energy: -260.341 where: short stacking energy: -93.996 Base-Backbone interact. energy: -0.298 local terms energy: -113.661243 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -348.671997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.671997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.671997 (E_RNA) where: Base-Base interactions energy: -249.370 where: short stacking energy: -95.609 Base-Backbone interact. energy: -0.925 local terms energy: -98.377197 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -24.152 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: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -342.673058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.673058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.673058 (E_RNA) where: Base-Base interactions energy: -235.837 where: short stacking energy: -92.602 Base-Backbone interact. energy: -0.702 local terms energy: -106.133960 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -26.188 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -336.708703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.708703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.708703 (E_RNA) where: Base-Base interactions energy: -224.336 where: short stacking energy: -109.336 Base-Backbone interact. energy: -0.015 local terms energy: -112.357584 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -31.165 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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -329.606686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.606686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.606686 (E_RNA) where: Base-Base interactions energy: -226.505 where: short stacking energy: -106.702 Base-Backbone interact. energy: -0.126 local terms energy: -102.975442 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -298.631375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.631375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.631375 (E_RNA) where: Base-Base interactions energy: -196.979 where: short stacking energy: -78.579 Base-Backbone interact. energy: -0.607 local terms energy: -101.044702 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -243.552590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.552590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.552590 (E_RNA) where: Base-Base interactions energy: -157.352 where: short stacking energy: -68.518 Base-Backbone interact. energy: -0.361 local terms energy: -85.839660 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -15.036 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -179.074570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.074570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.074570 (E_RNA) where: Base-Base interactions energy: -104.341 where: short stacking energy: -62.209 Base-Backbone interact. energy: 2.045 local terms energy: -76.778613 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -236.042654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.042654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.042654 (E_RNA) where: Base-Base interactions energy: -147.076 where: short stacking energy: -67.842 Base-Backbone interact. energy: -0.194 local terms energy: -88.772840 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -368.636892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.636892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.636892 (E_RNA) where: Base-Base interactions energy: -249.789 where: short stacking energy: -92.287 Base-Backbone interact. energy: -0.100 local terms energy: -118.747884 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -359.951505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.951505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.951505 (E_RNA) where: Base-Base interactions energy: -254.980 where: short stacking energy: -85.155 Base-Backbone interact. energy: 1.524 local terms energy: -106.495845 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -348.801584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.801584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.801584 (E_RNA) where: Base-Base interactions energy: -247.539 where: short stacking energy: -97.313 Base-Backbone interact. energy: -1.055 local terms energy: -100.207554 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -350.143124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.143124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.143124 (E_RNA) where: Base-Base interactions energy: -243.639 where: short stacking energy: -94.531 Base-Backbone interact. energy: -0.572 local terms energy: -105.931782 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -329.863606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.863606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.863606 (E_RNA) where: Base-Base interactions energy: -222.873 where: short stacking energy: -96.982 Base-Backbone interact. energy: 0.132 local terms energy: -107.121789 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -319.756022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.756022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.756022 (E_RNA) where: Base-Base interactions energy: -209.598 where: short stacking energy: -92.520 Base-Backbone interact. energy: -0.119 local terms energy: -110.039372 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -17.779 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: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -257.362548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.362548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.362548 (E_RNA) where: Base-Base interactions energy: -167.317 where: short stacking energy: -75.307 Base-Backbone interact. energy: -0.328 local terms energy: -89.717751 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -19.695 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: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -252.897293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.897293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.897293 (E_RNA) where: Base-Base interactions energy: -168.625 where: short stacking energy: -80.938 Base-Backbone interact. energy: -0.178 local terms energy: -84.094000 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -243.741792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.741792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.741792 (E_RNA) where: Base-Base interactions energy: -151.067 where: short stacking energy: -70.310 Base-Backbone interact. energy: -0.237 local terms energy: -92.438019 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -188.473084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.473084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.473084 (E_RNA) where: Base-Base interactions energy: -108.703 where: short stacking energy: -40.912 Base-Backbone interact. energy: -0.065 local terms energy: -79.705050 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -7.535 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -367.996758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.996758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.996758 (E_RNA) where: Base-Base interactions energy: -249.193 where: short stacking energy: -99.437 Base-Backbone interact. energy: -0.028 local terms energy: -118.775837 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -359.208830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.208830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.208830 (E_RNA) where: Base-Base interactions energy: -250.282 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.261 local terms energy: -108.665971 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -14.598 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -358.814434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.814434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.814434 (E_RNA) where: Base-Base interactions energy: -250.486 where: short stacking energy: -95.393 Base-Backbone interact. energy: 0.503 local terms energy: -108.831481 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -331.815915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.815915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.815915 (E_RNA) where: Base-Base interactions energy: -224.409 where: short stacking energy: -96.634 Base-Backbone interact. energy: -0.450 local terms energy: -106.956735 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -345.104176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.104176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.104176 (E_RNA) where: Base-Base interactions energy: -232.045 where: short stacking energy: -88.137 Base-Backbone interact. energy: -1.049 local terms energy: -112.009992 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -331.547334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.547334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.547334 (E_RNA) where: Base-Base interactions energy: -222.955 where: short stacking energy: -104.575 Base-Backbone interact. energy: -0.062 local terms energy: -108.530663 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -252.783811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.783811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.783811 (E_RNA) where: Base-Base interactions energy: -172.669 where: short stacking energy: -79.750 Base-Backbone interact. energy: -0.133 local terms energy: -79.981498 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -320.753844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.753844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.753844 (E_RNA) where: Base-Base interactions energy: -224.291 where: short stacking energy: -85.956 Base-Backbone interact. energy: 0.447 local terms energy: -96.910127 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -10.873 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: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -256.222180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.222180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.222180 (E_RNA) where: Base-Base interactions energy: -164.511 where: short stacking energy: -72.206 Base-Backbone interact. energy: 0.796 local terms energy: -92.507298 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -18.045 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: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -199.278790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.278790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.278790 (E_RNA) where: Base-Base interactions energy: -120.551 where: short stacking energy: -49.848 Base-Backbone interact. energy: -0.013 local terms energy: -78.714932 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -374.178782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.178782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.178782 (E_RNA) where: Base-Base interactions energy: -259.142 where: short stacking energy: -104.397 Base-Backbone interact. energy: -0.234 local terms energy: -114.803032 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -20.169 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: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -366.053509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.053509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.053509 (E_RNA) where: Base-Base interactions energy: -252.357 where: short stacking energy: -96.037 Base-Backbone interact. energy: -0.208 local terms energy: -113.488817 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.983 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -358.522989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.522989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.522989 (E_RNA) where: Base-Base interactions energy: -255.648 where: short stacking energy: -102.225 Base-Backbone interact. energy: -0.176 local terms energy: -102.698548 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -342.329593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.329593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.329593 (E_RNA) where: Base-Base interactions energy: -238.917 where: short stacking energy: -113.263 Base-Backbone interact. energy: -1.111 local terms energy: -102.301696 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -339.797843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.797843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.797843 (E_RNA) where: Base-Base interactions energy: -238.039 where: short stacking energy: -96.976 Base-Backbone interact. energy: 0.198 local terms energy: -101.956508 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -303.596676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.596676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.596676 (E_RNA) where: Base-Base interactions energy: -205.584 where: short stacking energy: -87.392 Base-Backbone interact. energy: 0.958 local terms energy: -98.970500 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -325.857899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.857899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.857899 (E_RNA) where: Base-Base interactions energy: -228.295 where: short stacking energy: -87.351 Base-Backbone interact. energy: -0.213 local terms energy: -97.350102 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -255.637092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.637092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.637092 (E_RNA) where: Base-Base interactions energy: -173.115 where: short stacking energy: -83.435 Base-Backbone interact. energy: -0.110 local terms energy: -82.412249 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -246.551808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.551808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.551808 (E_RNA) where: Base-Base interactions energy: -145.547 where: short stacking energy: -73.489 Base-Backbone interact. energy: -0.259 local terms energy: -100.746616 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -20.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -183.608636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.608636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.608636 (E_RNA) where: Base-Base interactions energy: -107.267 where: short stacking energy: -47.737 Base-Backbone interact. energy: -0.888 local terms energy: -75.452981 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -376.569708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.569708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.569708 (E_RNA) where: Base-Base interactions energy: -264.794 where: short stacking energy: -105.289 Base-Backbone interact. energy: -0.191 local terms energy: -111.584648 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -374.400604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.400604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.400604 (E_RNA) where: Base-Base interactions energy: -263.418 where: short stacking energy: -101.180 Base-Backbone interact. energy: -0.703 local terms energy: -110.280429 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -360.468770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.468770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.468770 (E_RNA) where: Base-Base interactions energy: -256.325 where: short stacking energy: -93.607 Base-Backbone interact. energy: -0.230 local terms energy: -103.913360 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -22.959 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -343.812955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.812955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.812955 (E_RNA) where: Base-Base interactions energy: -244.693 where: short stacking energy: -100.373 Base-Backbone interact. energy: -0.613 local terms energy: -98.507478 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -322.357411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.357411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.357411 (E_RNA) where: Base-Base interactions energy: -226.460 where: short stacking energy: -90.467 Base-Backbone interact. energy: -0.271 local terms energy: -95.626020 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -13.215 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: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -333.347932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.347932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.347932 (E_RNA) where: Base-Base interactions energy: -232.300 where: short stacking energy: -91.930 Base-Backbone interact. energy: -0.189 local terms energy: -100.859319 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -299.243143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.243143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.243143 (E_RNA) where: Base-Base interactions energy: -209.216 where: short stacking energy: -89.099 Base-Backbone interact. energy: -0.100 local terms energy: -89.927065 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -256.631875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.631875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.631875 (E_RNA) where: Base-Base interactions energy: -174.051 where: short stacking energy: -83.786 Base-Backbone interact. energy: -0.833 local terms energy: -81.747865 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -7.738 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: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -216.230975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.230975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.230975 (E_RNA) where: Base-Base interactions energy: -133.355 where: short stacking energy: -63.097 Base-Backbone interact. energy: -0.471 local terms energy: -82.404268 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -15.163 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: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -125.518420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.518420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.518420 (E_RNA) where: Base-Base interactions energy: -48.071 where: short stacking energy: -39.098 Base-Backbone interact. energy: -0.282 local terms energy: -77.165486 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -9.071 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -378.624906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.624906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.624906 (E_RNA) where: Base-Base interactions energy: -264.392 where: short stacking energy: -97.141 Base-Backbone interact. energy: -0.926 local terms energy: -113.306358 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -22.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -362.591444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.591444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.591444 (E_RNA) where: Base-Base interactions energy: -254.848 where: short stacking energy: -102.023 Base-Backbone interact. energy: -0.618 local terms energy: -107.125988 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -28.643 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: 264 Temperature: 1.000000 Total energy: -363.798312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.798312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.798312 (E_RNA) where: Base-Base interactions energy: -256.888 where: short stacking energy: -105.655 Base-Backbone interact. energy: -1.026 local terms energy: -105.883860 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -340.819123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.819123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.819123 (E_RNA) where: Base-Base interactions energy: -234.739 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.124 local terms energy: -105.955962 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -330.917017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.917017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.917017 (E_RNA) where: Base-Base interactions energy: -221.082 where: short stacking energy: -106.459 Base-Backbone interact. energy: -0.058 local terms energy: -109.777086 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -303.887994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.887994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.887994 (E_RNA) where: Base-Base interactions energy: -219.709 where: short stacking energy: -76.185 Base-Backbone interact. energy: -0.289 local terms energy: -83.889501 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -9.260 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: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -274.538257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.538257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.538257 (E_RNA) where: Base-Base interactions energy: -178.478 where: short stacking energy: -88.247 Base-Backbone interact. energy: -0.679 local terms energy: -95.381162 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -25.088 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: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -269.276894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.276894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.276894 (E_RNA) where: Base-Base interactions energy: -180.957 where: short stacking energy: -81.844 Base-Backbone interact. energy: 0.030 local terms energy: -88.349663 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -124.902881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.902881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.902881 (E_RNA) where: Base-Base interactions energy: -59.803 where: short stacking energy: -42.155 Base-Backbone interact. energy: 1.733 local terms energy: -66.832818 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -8.049 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -5.244 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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -209.798492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.798492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.798492 (E_RNA) where: Base-Base interactions energy: -128.193 where: short stacking energy: -60.822 Base-Backbone interact. energy: -0.003 local terms energy: -81.601993 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -378.092235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.092235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.092235 (E_RNA) where: Base-Base interactions energy: -261.951 where: short stacking energy: -98.332 Base-Backbone interact. energy: -0.679 local terms energy: -115.461844 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -20.181 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: 265 Temperature: 0.950000 Total energy: -366.620038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.620038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.620038 (E_RNA) where: Base-Base interactions energy: -246.365 where: short stacking energy: -99.183 Base-Backbone interact. energy: 0.034 local terms energy: -120.289044 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -361.790461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.790461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.790461 (E_RNA) where: Base-Base interactions energy: -248.601 where: short stacking energy: -97.190 Base-Backbone interact. energy: 0.865 local terms energy: -114.053949 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -335.680113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.680113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.680113 (E_RNA) where: Base-Base interactions energy: -230.093 where: short stacking energy: -103.629 Base-Backbone interact. energy: 0.158 local terms energy: -105.745638 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -26.130 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: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -340.010974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.010974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.010974 (E_RNA) where: Base-Base interactions energy: -230.848 where: short stacking energy: -97.088 Base-Backbone interact. energy: -0.200 local terms energy: -108.962669 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -11.157 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: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -292.525023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.525023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.525023 (E_RNA) where: Base-Base interactions energy: -191.736 where: short stacking energy: -93.978 Base-Backbone interact. energy: -0.415 local terms energy: -100.374564 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -25.969 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: 265 Temperature: 1.200000 Total energy: -296.425291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.425291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.425291 (E_RNA) where: Base-Base interactions energy: -196.271 where: short stacking energy: -83.206 Base-Backbone interact. energy: 1.531 local terms energy: -101.685553 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -284.100515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.100515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.100515 (E_RNA) where: Base-Base interactions energy: -188.829 where: short stacking energy: -76.653 Base-Backbone interact. energy: -0.677 local terms energy: -94.595066 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -127.628864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.628864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.628864 (E_RNA) where: Base-Base interactions energy: -59.019 where: short stacking energy: -39.715 Base-Backbone interact. energy: -0.559 local terms energy: -68.051027 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -167.007277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.007277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.007277 (E_RNA) where: Base-Base interactions energy: -86.886 where: short stacking energy: -55.662 Base-Backbone interact. energy: -0.133 local terms energy: -79.988314 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -8.078 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -366.566241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.566241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.566241 (E_RNA) where: Base-Base interactions energy: -246.875 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.080 local terms energy: -119.611394 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -19.557 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: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -370.971573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.971573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.971573 (E_RNA) where: Base-Base interactions energy: -257.567 where: short stacking energy: -91.942 Base-Backbone interact. energy: -0.251 local terms energy: -113.153659 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -355.590288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.590288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.590288 (E_RNA) where: Base-Base interactions energy: -246.585 where: short stacking energy: -99.085 Base-Backbone interact. energy: -1.344 local terms energy: -107.661383 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -25.854 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: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -325.468161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.468161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.468161 (E_RNA) where: Base-Base interactions energy: -215.864 where: short stacking energy: -100.145 Base-Backbone interact. energy: -0.004 local terms energy: -109.600438 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -15.608 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: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -290.268005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.268005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.268005 (E_RNA) where: Base-Base interactions energy: -190.526 where: short stacking energy: -93.271 Base-Backbone interact. energy: -0.299 local terms energy: -99.442999 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -349.877725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.877725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.877725 (E_RNA) where: Base-Base interactions energy: -242.140 where: short stacking energy: -77.940 Base-Backbone interact. energy: 0.142 local terms energy: -107.878898 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -305.543336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.543336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.543336 (E_RNA) where: Base-Base interactions energy: -203.294 where: short stacking energy: -78.584 Base-Backbone interact. energy: -0.192 local terms energy: -102.057359 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -251.731968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.731968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.731968 (E_RNA) where: Base-Base interactions energy: -174.674 where: short stacking energy: -80.094 Base-Backbone interact. energy: -0.142 local terms energy: -76.915972 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -163.748170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.748170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.748170 (E_RNA) where: Base-Base interactions energy: -88.464 where: short stacking energy: -47.988 Base-Backbone interact. energy: -0.411 local terms energy: -74.873286 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -4.082 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: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -117.974262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.974262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.974262 (E_RNA) where: Base-Base interactions energy: -45.604 where: short stacking energy: -45.604 Base-Backbone interact. energy: -0.363 local terms energy: -72.007946 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -365.384629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.384629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.384629 (E_RNA) where: Base-Base interactions energy: -258.149 where: short stacking energy: -99.251 Base-Backbone interact. energy: -0.136 local terms energy: -107.099270 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -24.844 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: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -372.343366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.343366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.343366 (E_RNA) where: Base-Base interactions energy: -256.945 where: short stacking energy: -91.074 Base-Backbone interact. energy: -1.311 local terms energy: -114.087891 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -17.413 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: 267 Temperature: 1.000000 Total energy: -352.091170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.091170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.091170 (E_RNA) where: Base-Base interactions energy: -237.765 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.133 local terms energy: -114.193134 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -331.717510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.717510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.717510 (E_RNA) where: Base-Base interactions energy: -227.222 where: short stacking energy: -100.948 Base-Backbone interact. energy: -0.153 local terms energy: -104.341780 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -276.487009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.487009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.487009 (E_RNA) where: Base-Base interactions energy: -180.320 where: short stacking energy: -85.721 Base-Backbone interact. energy: -0.233 local terms energy: -95.933834 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -15.242 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: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -340.878471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.878471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.878471 (E_RNA) where: Base-Base interactions energy: -232.249 where: short stacking energy: -89.332 Base-Backbone interact. energy: -0.209 local terms energy: -108.421044 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -25.440 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -294.589908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.589908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.589908 (E_RNA) where: Base-Base interactions energy: -205.453 where: short stacking energy: -83.136 Base-Backbone interact. energy: -0.160 local terms energy: -88.976826 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -268.194118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.194118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.194118 (E_RNA) where: Base-Base interactions energy: -182.346 where: short stacking energy: -74.025 Base-Backbone interact. energy: -0.199 local terms energy: -85.649568 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -172.576963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.576963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.576963 (E_RNA) where: Base-Base interactions energy: -105.976 where: short stacking energy: -45.583 Base-Backbone interact. energy: 1.172 local terms energy: -67.772462 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -125.204498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.204498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.204498 (E_RNA) where: Base-Base interactions energy: -54.731 where: short stacking energy: -52.613 Base-Backbone interact. energy: -0.123 local terms energy: -70.350645 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -8.231 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: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -373.735415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.735415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.735415 (E_RNA) where: Base-Base interactions energy: -268.342 where: short stacking energy: -104.122 Base-Backbone interact. energy: -0.424 local terms energy: -104.969334 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -361.310098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.310098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.310098 (E_RNA) where: Base-Base interactions energy: -250.424 where: short stacking energy: -98.746 Base-Backbone interact. energy: 3.292 local terms energy: -114.178355 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -357.177337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.177337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.177337 (E_RNA) where: Base-Base interactions energy: -259.551 where: short stacking energy: -104.003 Base-Backbone interact. energy: 1.923 local terms energy: -99.549830 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -24.254 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: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -328.820341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.820341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.820341 (E_RNA) where: Base-Base interactions energy: -223.744 where: short stacking energy: -99.341 Base-Backbone interact. energy: -0.307 local terms energy: -104.769306 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -329.560136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.560136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.560136 (E_RNA) where: Base-Base interactions energy: -236.472 where: short stacking energy: -93.673 Base-Backbone interact. energy: -0.196 local terms energy: -92.891662 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -16.798 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -270.440646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.440646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.440646 (E_RNA) where: Base-Base interactions energy: -169.504 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.118 local terms energy: -100.818780 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -280.354908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.354908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.354908 (E_RNA) where: Base-Base interactions energy: -186.633 where: short stacking energy: -79.342 Base-Backbone interact. energy: -0.991 local terms energy: -92.730701 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -287.565681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.565681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.565681 (E_RNA) where: Base-Base interactions energy: -201.613 where: short stacking energy: -80.633 Base-Backbone interact. energy: -0.145 local terms energy: -85.807244 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -17.763 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -118.765075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.765075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.765075 (E_RNA) where: Base-Base interactions energy: -53.949 where: short stacking energy: -50.414 Base-Backbone interact. energy: -0.235 local terms energy: -64.580760 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -170.719456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.719456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.719456 (E_RNA) where: Base-Base interactions energy: -107.963 where: short stacking energy: -49.737 Base-Backbone interact. energy: -0.367 local terms energy: -62.389115 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: 0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -376.285478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.285478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.285478 (E_RNA) where: Base-Base interactions energy: -270.443 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.220 local terms energy: -105.622347 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -26.675 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: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -367.005735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.005735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.005735 (E_RNA) where: Base-Base interactions energy: -255.861 where: short stacking energy: -102.975 Base-Backbone interact. energy: -0.426 local terms energy: -110.719381 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -356.756339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.756339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.756339 (E_RNA) where: Base-Base interactions energy: -246.088 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.268 local terms energy: -110.400733 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -356.696454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.696454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.696454 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.143 local terms energy: -103.660064 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -325.531996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.531996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.531996 (E_RNA) where: Base-Base interactions energy: -224.835 where: short stacking energy: -94.746 Base-Backbone interact. energy: -0.366 local terms energy: -100.330772 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -283.232819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.232819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.232819 (E_RNA) where: Base-Base interactions energy: -181.684 where: short stacking energy: -92.135 Base-Backbone interact. energy: -0.171 local terms energy: -101.377852 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -297.075411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.075411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.075411 (E_RNA) where: Base-Base interactions energy: -204.947 where: short stacking energy: -80.188 Base-Backbone interact. energy: -0.043 local terms energy: -92.085625 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -11.911 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: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -299.107516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.107516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.107516 (E_RNA) where: Base-Base interactions energy: -203.973 where: short stacking energy: -84.851 Base-Backbone interact. energy: -0.127 local terms energy: -95.008269 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -116.556507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.556507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.556507 (E_RNA) where: Base-Base interactions energy: -44.461 where: short stacking energy: -41.362 Base-Backbone interact. energy: -0.212 local terms energy: -71.882630 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: 0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -125.248779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.248779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.248779 (E_RNA) where: Base-Base interactions energy: -59.779 where: short stacking energy: -44.041 Base-Backbone interact. energy: -0.341 local terms energy: -65.128673 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: 3.257 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: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -375.048245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.048245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.048245 (E_RNA) where: Base-Base interactions energy: -255.813 where: short stacking energy: -99.778 Base-Backbone interact. energy: -1.199 local terms energy: -118.036259 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -20.310 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: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -374.070360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.070360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.070360 (E_RNA) where: Base-Base interactions energy: -261.990 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.734 local terms energy: -111.345976 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -361.670688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.670688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.670688 (E_RNA) where: Base-Base interactions energy: -247.853 where: short stacking energy: -99.037 Base-Backbone interact. energy: -0.521 local terms energy: -113.297458 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -354.899175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.899175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.899175 (E_RNA) where: Base-Base interactions energy: -250.165 where: short stacking energy: -102.945 Base-Backbone interact. energy: -0.131 local terms energy: -104.603581 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -14.745 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: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -332.039684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.039684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.039684 (E_RNA) where: Base-Base interactions energy: -217.525 where: short stacking energy: -92.777 Base-Backbone interact. energy: -1.503 local terms energy: -113.011995 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -279.636462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.636462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.636462 (E_RNA) where: Base-Base interactions energy: -180.974 where: short stacking energy: -93.276 Base-Backbone interact. energy: -0.426 local terms energy: -98.236588 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -292.373120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.373120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.373120 (E_RNA) where: Base-Base interactions energy: -200.133 where: short stacking energy: -84.421 Base-Backbone interact. energy: 0.445 local terms energy: -92.684608 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -302.342759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.342759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.342759 (E_RNA) where: Base-Base interactions energy: -205.051 where: short stacking energy: -92.031 Base-Backbone interact. energy: 0.032 local terms energy: -97.324145 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -122.234586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.234586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.234586 (E_RNA) where: Base-Base interactions energy: -57.435 where: short stacking energy: -51.483 Base-Backbone interact. energy: -0.122 local terms energy: -64.678015 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -116.139718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.139718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.139718 (E_RNA) where: Base-Base interactions energy: -49.239 where: short stacking energy: -34.185 Base-Backbone interact. energy: -0.271 local terms energy: -66.630671 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -13.861 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: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -375.661899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.661899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.661899 (E_RNA) where: Base-Base interactions energy: -257.234 where: short stacking energy: -98.498 Base-Backbone interact. energy: 1.227 local terms energy: -119.654175 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -368.102325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.102325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.102325 (E_RNA) where: Base-Base interactions energy: -255.490 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.257 local terms energy: -112.355207 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -13.040 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: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -371.697433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.697433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.697433 (E_RNA) where: Base-Base interactions energy: -260.362 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.862 local terms energy: -110.473812 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -344.936849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.936849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.936849 (E_RNA) where: Base-Base interactions energy: -227.350 where: short stacking energy: -108.672 Base-Backbone interact. energy: -0.175 local terms energy: -117.412382 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -343.480308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.480308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.480308 (E_RNA) where: Base-Base interactions energy: -236.753 where: short stacking energy: -96.977 Base-Backbone interact. energy: -0.151 local terms energy: -106.576704 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -21.959 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: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -326.204983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.204983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.204983 (E_RNA) where: Base-Base interactions energy: -216.832 where: short stacking energy: -96.088 Base-Backbone interact. energy: -0.425 local terms energy: -108.947949 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -266.516273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.516273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.516273 (E_RNA) where: Base-Base interactions energy: -174.923 where: short stacking energy: -74.547 Base-Backbone interact. energy: -0.431 local terms energy: -91.162318 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -279.554346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.554346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.554346 (E_RNA) where: Base-Base interactions energy: -200.125 where: short stacking energy: -71.541 Base-Backbone interact. energy: -0.143 local terms energy: -79.286863 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -13.968 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: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -119.912871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.912871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.912871 (E_RNA) where: Base-Base interactions energy: -50.001 where: short stacking energy: -30.479 Base-Backbone interact. energy: -0.876 local terms energy: -69.035989 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -1.413 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: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -123.041483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.041483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.041483 (E_RNA) where: Base-Base interactions energy: -63.881 where: short stacking energy: -41.975 Base-Backbone interact. energy: 3.050 local terms energy: -62.210993 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: 0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -377.384926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.384926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.384926 (E_RNA) where: Base-Base interactions energy: -262.478 where: short stacking energy: -103.366 Base-Backbone interact. energy: -0.216 local terms energy: -114.690736 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -371.075133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.075133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.075133 (E_RNA) where: Base-Base interactions energy: -250.980 where: short stacking energy: -103.707 Base-Backbone interact. energy: -1.296 local terms energy: -118.798971 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -366.277090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.277090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.277090 (E_RNA) where: Base-Base interactions energy: -252.050 where: short stacking energy: -99.284 Base-Backbone interact. energy: -1.391 local terms energy: -112.836536 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -336.389252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.389252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.389252 (E_RNA) where: Base-Base interactions energy: -228.403 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.087 local terms energy: -107.899467 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -332.292193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.292193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.292193 (E_RNA) where: Base-Base interactions energy: -214.803 where: short stacking energy: -94.415 Base-Backbone interact. energy: -0.417 local terms energy: -117.071694 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -27.625 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: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -321.015303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.015303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.015303 (E_RNA) where: Base-Base interactions energy: -223.554 where: short stacking energy: -87.999 Base-Backbone interact. energy: -0.100 local terms energy: -97.361421 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -263.047442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.047442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.047442 (E_RNA) where: Base-Base interactions energy: -164.708 where: short stacking energy: -87.917 Base-Backbone interact. energy: -0.440 local terms energy: -97.899796 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -16.493 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -275.118159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.118159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.118159 (E_RNA) where: Base-Base interactions energy: -182.914 where: short stacking energy: -67.961 Base-Backbone interact. energy: -0.334 local terms energy: -91.870365 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -13.905 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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -116.862636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.862636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.862636 (E_RNA) where: Base-Base interactions energy: -47.545 where: short stacking energy: -42.212 Base-Backbone interact. energy: 0.342 local terms energy: -69.659796 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -120.401649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.401649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.401649 (E_RNA) where: Base-Base interactions energy: -41.643 where: short stacking energy: -38.503 Base-Backbone interact. energy: -0.244 local terms energy: -78.514680 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -375.632228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.632228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.632228 (E_RNA) where: Base-Base interactions energy: -268.771 where: short stacking energy: -106.023 Base-Backbone interact. energy: -0.478 local terms energy: -106.383165 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -26.808 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -378.003973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.003973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.003973 (E_RNA) where: Base-Base interactions energy: -260.725 where: short stacking energy: -103.710 Base-Backbone interact. energy: -0.329 local terms energy: -116.949867 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -357.811932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.811932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.811932 (E_RNA) where: Base-Base interactions energy: -256.785 where: short stacking energy: -96.763 Base-Backbone interact. energy: -0.279 local terms energy: -100.747802 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -335.814153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.814153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.814153 (E_RNA) where: Base-Base interactions energy: -222.797 where: short stacking energy: -97.658 Base-Backbone interact. energy: 0.815 local terms energy: -113.832245 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -333.234865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.234865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.234865 (E_RNA) where: Base-Base interactions energy: -228.468 where: short stacking energy: -107.337 Base-Backbone interact. energy: -0.581 local terms energy: -104.185487 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -17.073 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -314.088955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.088955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.088955 (E_RNA) where: Base-Base interactions energy: -211.614 where: short stacking energy: -85.634 Base-Backbone interact. energy: -0.111 local terms energy: -102.364028 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -17.315 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: 273 Temperature: 1.200000 Total energy: -265.846275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.846275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.846275 (E_RNA) where: Base-Base interactions energy: -165.501 where: short stacking energy: -77.077 Base-Backbone interact. energy: -0.176 local terms energy: -100.169709 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -294.222168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.222168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.222168 (E_RNA) where: Base-Base interactions energy: -192.483 where: short stacking energy: -77.710 Base-Backbone interact. energy: -0.504 local terms energy: -101.235454 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -150.134571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.134571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.134571 (E_RNA) where: Base-Base interactions energy: -87.891 where: short stacking energy: -49.543 Base-Backbone interact. energy: -0.494 local terms energy: -61.750030 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -3.597 tors. eta vs tors. theta energy: 2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -115.052613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.052613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.052613 (E_RNA) where: Base-Base interactions energy: -51.549 where: short stacking energy: -43.971 Base-Backbone interact. energy: 0.194 local terms energy: -63.697244 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -3.585 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: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -375.197904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.197904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.197904 (E_RNA) where: Base-Base interactions energy: -258.224 where: short stacking energy: -104.605 Base-Backbone interact. energy: -0.104 local terms energy: -116.869902 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -14.368 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: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -365.026368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.026368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.026368 (E_RNA) where: Base-Base interactions energy: -254.165 where: short stacking energy: -90.314 Base-Backbone interact. energy: -0.166 local terms energy: -110.695365 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -25.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -346.269781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.269781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.269781 (E_RNA) where: Base-Base interactions energy: -228.966 where: short stacking energy: -111.664 Base-Backbone interact. energy: -0.040 local terms energy: -117.264327 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -14.964 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: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -357.546847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.546847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.546847 (E_RNA) where: Base-Base interactions energy: -255.063 where: short stacking energy: -98.900 Base-Backbone interact. energy: -0.210 local terms energy: -102.274478 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -334.318330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.318330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.318330 (E_RNA) where: Base-Base interactions energy: -227.498 where: short stacking energy: -99.173 Base-Backbone interact. energy: -0.047 local terms energy: -106.773350 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -332.530145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.530145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.530145 (E_RNA) where: Base-Base interactions energy: -228.484 where: short stacking energy: -74.323 Base-Backbone interact. energy: -0.623 local terms energy: -103.423192 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -300.085067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.085067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.085067 (E_RNA) where: Base-Base interactions energy: -204.796 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.264 local terms energy: -95.024540 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -252.113389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.113389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.113389 (E_RNA) where: Base-Base interactions energy: -164.289 where: short stacking energy: -87.661 Base-Backbone interact. energy: -0.137 local terms energy: -87.687264 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -16.955 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: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -119.179654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.179654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.179654 (E_RNA) where: Base-Base interactions energy: -55.958 where: short stacking energy: -44.796 Base-Backbone interact. energy: 0.704 local terms energy: -63.925323 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -4.823 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: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -140.870460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.870460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.870460 (E_RNA) where: Base-Base interactions energy: -58.280 where: short stacking energy: -32.567 Base-Backbone interact. energy: -0.090 local terms energy: -82.501188 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -381.676468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.676468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.676468 (E_RNA) where: Base-Base interactions energy: -260.481 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.172 local terms energy: -121.023835 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -364.531406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.531406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.531406 (E_RNA) where: Base-Base interactions energy: -243.484 where: short stacking energy: -114.515 Base-Backbone interact. energy: -0.705 local terms energy: -120.342212 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -363.348799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.348799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.348799 (E_RNA) where: Base-Base interactions energy: -258.889 where: short stacking energy: -91.956 Base-Backbone interact. energy: 0.419 local terms energy: -104.879229 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -358.181151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.181151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.181151 (E_RNA) where: Base-Base interactions energy: -250.431 where: short stacking energy: -90.949 Base-Backbone interact. energy: 0.133 local terms energy: -107.882709 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -23.409 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: 275 Temperature: 1.100000 Total energy: -333.101483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.101483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.101483 (E_RNA) where: Base-Base interactions energy: -228.848 where: short stacking energy: -99.889 Base-Backbone interact. energy: -1.172 local terms energy: -103.081155 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -328.353193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.353193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.353193 (E_RNA) where: Base-Base interactions energy: -233.385 where: short stacking energy: -91.090 Base-Backbone interact. energy: -0.294 local terms energy: -94.673496 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -297.387260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.387260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.387260 (E_RNA) where: Base-Base interactions energy: -207.286 where: short stacking energy: -81.310 Base-Backbone interact. energy: -0.317 local terms energy: -89.784729 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -251.562348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.562348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.562348 (E_RNA) where: Base-Base interactions energy: -156.527 where: short stacking energy: -72.594 Base-Backbone interact. energy: -0.440 local terms energy: -94.595777 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -15.786 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: 275 Temperature: 1.300000 Total energy: -111.884878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.884878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.884878 (E_RNA) where: Base-Base interactions energy: -37.689 where: short stacking energy: -36.187 Base-Backbone interact. energy: 0.402 local terms energy: -74.597880 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -7.493 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: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -112.392841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.392841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.392841 (E_RNA) where: Base-Base interactions energy: -42.250 where: short stacking energy: -36.818 Base-Backbone interact. energy: -0.314 local terms energy: -69.828884 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -382.590509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.590509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.590509 (E_RNA) where: Base-Base interactions energy: -262.339 where: short stacking energy: -113.754 Base-Backbone interact. energy: -0.104 local terms energy: -120.147628 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -344.565671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.565671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.565671 (E_RNA) where: Base-Base interactions energy: -232.661 where: short stacking energy: -108.224 Base-Backbone interact. energy: -0.526 local terms energy: -111.378047 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -359.282135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.282135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.282135 (E_RNA) where: Base-Base interactions energy: -258.397 where: short stacking energy: -98.587 Base-Backbone interact. energy: -0.874 local terms energy: -100.010916 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -360.374940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.374940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.374940 (E_RNA) where: Base-Base interactions energy: -258.963 where: short stacking energy: -99.185 Base-Backbone interact. energy: -0.276 local terms energy: -101.135897 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -348.762407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.762407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.762407 (E_RNA) where: Base-Base interactions energy: -242.657 where: short stacking energy: -96.586 Base-Backbone interact. energy: -0.240 local terms energy: -105.865330 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -320.535762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.535762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.535762 (E_RNA) where: Base-Base interactions energy: -224.386 where: short stacking energy: -99.939 Base-Backbone interact. energy: -0.780 local terms energy: -95.370309 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -252.400562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.400562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.400562 (E_RNA) where: Base-Base interactions energy: -157.183 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.201 local terms energy: -95.015683 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -19.450 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: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -275.359374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.359374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.359374 (E_RNA) where: Base-Base interactions energy: -195.113 where: short stacking energy: -69.660 Base-Backbone interact. energy: -0.324 local terms energy: -79.921831 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -12.179 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: 276 Temperature: 1.300000 Total energy: -189.997659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.997659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.997659 (E_RNA) where: Base-Base interactions energy: -104.213 where: short stacking energy: -59.574 Base-Backbone interact. energy: -0.257 local terms energy: -85.527094 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -124.575008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.575008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.575008 (E_RNA) where: Base-Base interactions energy: -53.278 where: short stacking energy: -43.932 Base-Backbone interact. energy: -0.510 local terms energy: -70.787344 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: 1.027 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: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -378.937821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.937821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.937821 (E_RNA) where: Base-Base interactions energy: -260.751 where: short stacking energy: -99.852 Base-Backbone interact. energy: -0.655 local terms energy: -117.532488 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -27.267 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: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -362.394099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.394099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.394099 (E_RNA) where: Base-Base interactions energy: -253.917 where: short stacking energy: -91.915 Base-Backbone interact. energy: -1.149 local terms energy: -107.328155 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -333.225191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.225191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.225191 (E_RNA) where: Base-Base interactions energy: -222.068 where: short stacking energy: -99.832 Base-Backbone interact. energy: -0.073 local terms energy: -111.084665 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -27.243 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: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -360.310083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.310083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.310083 (E_RNA) where: Base-Base interactions energy: -254.051 where: short stacking energy: -89.483 Base-Backbone interact. energy: -1.656 local terms energy: -104.603345 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -352.908960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.908960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.908960 (E_RNA) where: Base-Base interactions energy: -250.069 where: short stacking energy: -92.754 Base-Backbone interact. energy: -1.263 local terms energy: -101.576407 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -312.971674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.971674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.971674 (E_RNA) where: Base-Base interactions energy: -214.195 where: short stacking energy: -85.968 Base-Backbone interact. energy: -0.269 local terms energy: -98.506937 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -282.233416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.233416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.233416 (E_RNA) where: Base-Base interactions energy: -174.760 where: short stacking energy: -94.997 Base-Backbone interact. energy: -0.080 local terms energy: -107.392519 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -302.989141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.989141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.989141 (E_RNA) where: Base-Base interactions energy: -203.774 where: short stacking energy: -83.194 Base-Backbone interact. energy: 0.085 local terms energy: -99.299835 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -12.208 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: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -162.595366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.595366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.595366 (E_RNA) where: Base-Base interactions energy: -85.818 where: short stacking energy: -46.526 Base-Backbone interact. energy: 0.158 local terms energy: -76.935596 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -13.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -118.354338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.354338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.354338 (E_RNA) where: Base-Base interactions energy: -44.184 where: short stacking energy: -37.256 Base-Backbone interact. energy: 0.363 local terms energy: -74.532568 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -0.449 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: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -386.143878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.143878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.143878 (E_RNA) where: Base-Base interactions energy: -267.459 where: short stacking energy: -107.522 Base-Backbone interact. energy: 0.307 local terms energy: -118.991721 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -356.350343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.350343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.350343 (E_RNA) where: Base-Base interactions energy: -244.440 where: short stacking energy: -97.835 Base-Backbone interact. energy: -0.248 local terms energy: -111.663015 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -17.020 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: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -371.253348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.253348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.253348 (E_RNA) where: Base-Base interactions energy: -266.302 where: short stacking energy: -104.681 Base-Backbone interact. energy: -0.260 local terms energy: -104.691349 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -320.008947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.008947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.008947 (E_RNA) where: Base-Base interactions energy: -218.248 where: short stacking energy: -95.632 Base-Backbone interact. energy: -0.041 local terms energy: -101.720192 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -343.824181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.824181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.824181 (E_RNA) where: Base-Base interactions energy: -233.172 where: short stacking energy: -94.633 Base-Backbone interact. energy: 0.390 local terms energy: -111.041554 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -319.105196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.105196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.105196 (E_RNA) where: Base-Base interactions energy: -211.692 where: short stacking energy: -85.805 Base-Backbone interact. energy: -0.341 local terms energy: -107.072446 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -301.713619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.713619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.713619 (E_RNA) where: Base-Base interactions energy: -199.183 where: short stacking energy: -85.701 Base-Backbone interact. energy: 0.062 local terms energy: -102.592621 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -267.554132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.554132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.554132 (E_RNA) where: Base-Base interactions energy: -176.165 where: short stacking energy: -75.238 Base-Backbone interact. energy: -0.192 local terms energy: -91.196952 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -22.208 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: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -137.982488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.982488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.982488 (E_RNA) where: Base-Base interactions energy: -67.097 where: short stacking energy: -36.944 Base-Backbone interact. energy: 0.996 local terms energy: -71.881654 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -118.102282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.102282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.102282 (E_RNA) where: Base-Base interactions energy: -52.092 where: short stacking energy: -42.639 Base-Backbone interact. energy: -0.369 local terms energy: -65.641927 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -391.605457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.605457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.605457 (E_RNA) where: Base-Base interactions energy: -267.702 where: short stacking energy: -107.112 Base-Backbone interact. energy: -0.283 local terms energy: -123.621180 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -360.380478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.380478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.380478 (E_RNA) where: Base-Base interactions energy: -244.296 where: short stacking energy: -96.232 Base-Backbone interact. energy: -0.166 local terms energy: -115.918377 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -354.583153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.583153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.583153 (E_RNA) where: Base-Base interactions energy: -244.373 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.714 local terms energy: -109.496590 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -347.034180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.034180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.034180 (E_RNA) where: Base-Base interactions energy: -241.589 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.744 local terms energy: -104.700736 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -22.037 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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -325.533453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.533453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.533453 (E_RNA) where: Base-Base interactions energy: -221.864 where: short stacking energy: -98.413 Base-Backbone interact. energy: -0.035 local terms energy: -103.634988 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -319.843063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.843063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.843063 (E_RNA) where: Base-Base interactions energy: -218.170 where: short stacking energy: -100.392 Base-Backbone interact. energy: -1.093 local terms energy: -100.580893 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -315.578900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.578900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.578900 (E_RNA) where: Base-Base interactions energy: -202.846 where: short stacking energy: -89.830 Base-Backbone interact. energy: 1.376 local terms energy: -114.109097 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -14.104 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: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -251.251777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.251777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.251777 (E_RNA) where: Base-Base interactions energy: -156.755 where: short stacking energy: -78.375 Base-Backbone interact. energy: -0.434 local terms energy: -94.063035 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -122.707826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.707826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.707826 (E_RNA) where: Base-Base interactions energy: -52.965 where: short stacking energy: -39.498 Base-Backbone interact. energy: -0.829 local terms energy: -68.914507 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -173.202547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.202547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.202547 (E_RNA) where: Base-Base interactions energy: -98.168 where: short stacking energy: -52.737 Base-Backbone interact. energy: 0.001 local terms energy: -75.035252 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -383.581569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.581569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.581569 (E_RNA) where: Base-Base interactions energy: -266.696 where: short stacking energy: -107.279 Base-Backbone interact. energy: -0.277 local terms energy: -116.609137 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -17.351 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: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -364.012055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.012055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.012055 (E_RNA) where: Base-Base interactions energy: -250.670 where: short stacking energy: -104.057 Base-Backbone interact. energy: -1.100 local terms energy: -112.242618 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -21.935 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -354.579961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.579961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.579961 (E_RNA) where: Base-Base interactions energy: -248.492 where: short stacking energy: -92.603 Base-Backbone interact. energy: -0.257 local terms energy: -105.831000 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -360.618500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.618500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.618500 (E_RNA) where: Base-Base interactions energy: -246.704 where: short stacking energy: -93.075 Base-Backbone interact. energy: -0.997 local terms energy: -112.918006 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -26.928 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -346.530424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.530424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.530424 (E_RNA) where: Base-Base interactions energy: -248.385 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.467 local terms energy: -97.678111 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -315.654083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.654083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.654083 (E_RNA) where: Base-Base interactions energy: -210.731 where: short stacking energy: -87.572 Base-Backbone interact. energy: -0.076 local terms energy: -104.847576 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -25.040 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: 280 Temperature: 1.200000 Total energy: -310.438138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.438138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.438138 (E_RNA) where: Base-Base interactions energy: -210.628 where: short stacking energy: -98.505 Base-Backbone interact. energy: 0.744 local terms energy: -100.554059 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -24.985 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: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -256.924620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.924620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.924620 (E_RNA) where: Base-Base interactions energy: -164.431 where: short stacking energy: -67.484 Base-Backbone interact. energy: -0.080 local terms energy: -92.413541 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -18.210 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -201.004887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.004887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.004887 (E_RNA) where: Base-Base interactions energy: -120.915 where: short stacking energy: -59.875 Base-Backbone interact. energy: -0.203 local terms energy: -79.887640 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -11.302 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: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -130.179563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.179563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.179563 (E_RNA) where: Base-Base interactions energy: -56.423 where: short stacking energy: -43.518 Base-Backbone interact. energy: -0.264 local terms energy: -73.493216 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -14.154 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: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -382.384472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.384472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.384472 (E_RNA) where: Base-Base interactions energy: -266.936 where: short stacking energy: -101.815 Base-Backbone interact. energy: -0.252 local terms energy: -115.195771 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -353.797445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.797445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.797445 (E_RNA) where: Base-Base interactions energy: -245.789 where: short stacking energy: -98.487 Base-Backbone interact. energy: -0.113 local terms energy: -107.895556 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -353.459516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.459516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.459516 (E_RNA) where: Base-Base interactions energy: -250.438 where: short stacking energy: -101.536 Base-Backbone interact. energy: 0.119 local terms energy: -103.139615 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -357.777421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.777421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.777421 (E_RNA) where: Base-Base interactions energy: -251.541 where: short stacking energy: -95.876 Base-Backbone interact. energy: -1.263 local terms energy: -104.973717 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -16.446 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -350.485622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.485622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.485622 (E_RNA) where: Base-Base interactions energy: -249.706 where: short stacking energy: -103.318 Base-Backbone interact. energy: -0.289 local terms energy: -100.489927 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -26.744 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -313.369712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.369712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.369712 (E_RNA) where: Base-Base interactions energy: -209.873 where: short stacking energy: -88.756 Base-Backbone interact. energy: -0.482 local terms energy: -103.014955 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -300.557727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.557727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.557727 (E_RNA) where: Base-Base interactions energy: -216.365 where: short stacking energy: -97.457 Base-Backbone interact. energy: -0.086 local terms energy: -84.107116 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.266 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: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -257.136353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.136353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.136353 (E_RNA) where: Base-Base interactions energy: -159.208 where: short stacking energy: -74.585 Base-Backbone interact. energy: -0.258 local terms energy: -97.670409 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -175.451425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.451425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.451425 (E_RNA) where: Base-Base interactions energy: -108.663 where: short stacking energy: -51.162 Base-Backbone interact. energy: 0.695 local terms energy: -67.483534 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -10.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -119.405537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.405537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.405537 (E_RNA) where: Base-Base interactions energy: -55.932 where: short stacking energy: -47.087 Base-Backbone interact. energy: 1.725 local terms energy: -65.198005 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -7.751 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: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -383.703189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.703189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.703189 (E_RNA) where: Base-Base interactions energy: -265.360 where: short stacking energy: -109.819 Base-Backbone interact. energy: -0.575 local terms energy: -117.767909 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -360.285331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.285331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.285331 (E_RNA) where: Base-Base interactions energy: -244.678 where: short stacking energy: -97.166 Base-Backbone interact. energy: -0.240 local terms energy: -115.367409 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -373.695304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.695304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.695304 (E_RNA) where: Base-Base interactions energy: -261.874 where: short stacking energy: -98.108 Base-Backbone interact. energy: 0.280 local terms energy: -112.102023 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -356.499611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.499611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.499611 (E_RNA) where: Base-Base interactions energy: -247.194 where: short stacking energy: -94.930 Base-Backbone interact. energy: -0.161 local terms energy: -109.144370 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -321.947940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.947940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.947940 (E_RNA) where: Base-Base interactions energy: -216.194 where: short stacking energy: -93.567 Base-Backbone interact. energy: -0.093 local terms energy: -105.661203 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -324.913180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.913180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.913180 (E_RNA) where: Base-Base interactions energy: -219.232 where: short stacking energy: -84.121 Base-Backbone interact. energy: -1.310 local terms energy: -104.371106 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -318.170213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.170213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.170213 (E_RNA) where: Base-Base interactions energy: -219.436 where: short stacking energy: -96.086 Base-Backbone interact. energy: -0.228 local terms energy: -98.505737 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -266.000977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.000977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.000977 (E_RNA) where: Base-Base interactions energy: -166.961 where: short stacking energy: -82.251 Base-Backbone interact. energy: -0.020 local terms energy: -99.020134 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -199.628940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.628940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.628940 (E_RNA) where: Base-Base interactions energy: -116.446 where: short stacking energy: -49.848 Base-Backbone interact. energy: -0.690 local terms energy: -82.493200 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -3.225 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: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -115.111552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.111552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.111552 (E_RNA) where: Base-Base interactions energy: -50.854 where: short stacking energy: -50.854 Base-Backbone interact. energy: 0.055 local terms energy: -64.312539 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -390.783738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.783738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.783738 (E_RNA) where: Base-Base interactions energy: -270.492 where: short stacking energy: -115.480 Base-Backbone interact. energy: -0.018 local terms energy: -120.273760 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -366.726237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.726237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.726237 (E_RNA) where: Base-Base interactions energy: -255.684 where: short stacking energy: -94.115 Base-Backbone interact. energy: -0.480 local terms energy: -110.562355 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -17.833 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: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -356.124088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.124088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.124088 (E_RNA) where: Base-Base interactions energy: -248.768 where: short stacking energy: -102.832 Base-Backbone interact. energy: -0.761 local terms energy: -106.595574 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -345.740729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.740729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.740729 (E_RNA) where: Base-Base interactions energy: -242.890 where: short stacking energy: -92.518 Base-Backbone interact. energy: -0.222 local terms energy: -102.628609 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -24.294 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: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -332.039841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.039841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.039841 (E_RNA) where: Base-Base interactions energy: -223.592 where: short stacking energy: -95.884 Base-Backbone interact. energy: -0.161 local terms energy: -108.286496 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -27.129 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -335.313175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.313175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.313175 (E_RNA) where: Base-Base interactions energy: -223.434 where: short stacking energy: -93.808 Base-Backbone interact. energy: -0.231 local terms energy: -111.648452 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -314.643588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.643588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.643588 (E_RNA) where: Base-Base interactions energy: -219.702 where: short stacking energy: -84.244 Base-Backbone interact. energy: 0.641 local terms energy: -95.581736 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -20.188 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: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -251.255544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.255544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.255544 (E_RNA) where: Base-Base interactions energy: -150.708 where: short stacking energy: -73.683 Base-Backbone interact. energy: -0.041 local terms energy: -100.506160 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -162.220675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.220675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.220675 (E_RNA) where: Base-Base interactions energy: -99.290 where: short stacking energy: -53.699 Base-Backbone interact. energy: 0.617 local terms energy: -63.547570 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -127.239369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.239369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.239369 (E_RNA) where: Base-Base interactions energy: -60.278 where: short stacking energy: -32.991 Base-Backbone interact. energy: 1.351 local terms energy: -68.312518 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: 4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -386.482351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.482351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.482351 (E_RNA) where: Base-Base interactions energy: -270.136 where: short stacking energy: -106.722 Base-Backbone interact. energy: 0.387 local terms energy: -116.733616 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -379.559827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.559827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.559827 (E_RNA) where: Base-Base interactions energy: -267.021 where: short stacking energy: -103.112 Base-Backbone interact. energy: -0.311 local terms energy: -112.228109 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -15.506 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: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -348.936680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.936680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.936680 (E_RNA) where: Base-Base interactions energy: -245.099 where: short stacking energy: -98.620 Base-Backbone interact. energy: -0.512 local terms energy: -103.326192 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -343.529709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.529709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.529709 (E_RNA) where: Base-Base interactions energy: -243.144 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.169 local terms energy: -100.216603 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -16.215 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: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -328.465396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.465396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.465396 (E_RNA) where: Base-Base interactions energy: -228.894 where: short stacking energy: -104.969 Base-Backbone interact. energy: -0.145 local terms energy: -99.426577 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -331.838180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.838180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.838180 (E_RNA) where: Base-Base interactions energy: -225.860 where: short stacking energy: -102.635 Base-Backbone interact. energy: -0.121 local terms energy: -105.857888 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -256.720944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.720944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.720944 (E_RNA) where: Base-Base interactions energy: -163.171 where: short stacking energy: -83.785 Base-Backbone interact. energy: 1.765 local terms energy: -95.314522 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -305.934724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.934724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.934724 (E_RNA) where: Base-Base interactions energy: -211.177 where: short stacking energy: -87.082 Base-Backbone interact. energy: -0.250 local terms energy: -94.507253 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -17.810 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: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -132.717421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.717421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.717421 (E_RNA) where: Base-Base interactions energy: -53.677 where: short stacking energy: -52.522 Base-Backbone interact. energy: -0.142 local terms energy: -78.897942 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -142.477063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.477063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.477063 (E_RNA) where: Base-Base interactions energy: -73.112 where: short stacking energy: -49.909 Base-Backbone interact. energy: -0.767 local terms energy: -68.598285 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -9.980 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: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -383.057079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.057079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.057079 (E_RNA) where: Base-Base interactions energy: -263.833 where: short stacking energy: -105.989 Base-Backbone interact. energy: -0.732 local terms energy: -118.492406 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -368.842002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.842002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.842002 (E_RNA) where: Base-Base interactions energy: -255.861 where: short stacking energy: -100.783 Base-Backbone interact. energy: -0.812 local terms energy: -112.168763 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -26.510 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -354.572783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.572783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.572783 (E_RNA) where: Base-Base interactions energy: -248.269 where: short stacking energy: -95.896 Base-Backbone interact. energy: -0.309 local terms energy: -105.995059 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -18.300 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: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -346.443504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.443504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.443504 (E_RNA) where: Base-Base interactions energy: -236.419 where: short stacking energy: -110.664 Base-Backbone interact. energy: -0.347 local terms energy: -109.677868 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -344.235306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.235306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.235306 (E_RNA) where: Base-Base interactions energy: -244.487 where: short stacking energy: -97.637 Base-Backbone interact. energy: -0.673 local terms energy: -99.075781 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -321.101211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.101211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.101211 (E_RNA) where: Base-Base interactions energy: -216.903 where: short stacking energy: -96.163 Base-Backbone interact. energy: -0.624 local terms energy: -103.574298 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -285.201049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.201049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.201049 (E_RNA) where: Base-Base interactions energy: -185.629 where: short stacking energy: -86.847 Base-Backbone interact. energy: -0.198 local terms energy: -99.374247 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -322.028488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.028488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.028488 (E_RNA) where: Base-Base interactions energy: -227.257 where: short stacking energy: -91.769 Base-Backbone interact. energy: -0.070 local terms energy: -94.701490 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -118.512802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.512802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.512802 (E_RNA) where: Base-Base interactions energy: -44.226 where: short stacking energy: -23.947 Base-Backbone interact. energy: -0.230 local terms energy: -74.056918 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: 0.961 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -133.695600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.695600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.695600 (E_RNA) where: Base-Base interactions energy: -57.147 where: short stacking energy: -43.717 Base-Backbone interact. energy: 0.506 local terms energy: -77.054497 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -376.870726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.870726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.870726 (E_RNA) where: Base-Base interactions energy: -259.205 where: short stacking energy: -100.508 Base-Backbone interact. energy: -0.287 local terms energy: -117.378721 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -383.175848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.175848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.175848 (E_RNA) where: Base-Base interactions energy: -271.800 where: short stacking energy: -112.221 Base-Backbone interact. energy: -0.936 local terms energy: -110.439893 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -344.867442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.867442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.867442 (E_RNA) where: Base-Base interactions energy: -234.298 where: short stacking energy: -101.876 Base-Backbone interact. energy: -0.376 local terms energy: -110.193605 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -15.743 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: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -350.169893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.169893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.169893 (E_RNA) where: Base-Base interactions energy: -247.167 where: short stacking energy: -93.937 Base-Backbone interact. energy: -0.342 local terms energy: -102.660974 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -333.707735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.707735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.707735 (E_RNA) where: Base-Base interactions energy: -220.002 where: short stacking energy: -99.236 Base-Backbone interact. energy: -0.207 local terms energy: -113.498350 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -332.442406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.442406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.442406 (E_RNA) where: Base-Base interactions energy: -226.858 where: short stacking energy: -99.164 Base-Backbone interact. energy: -0.438 local terms energy: -105.145942 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -17.353 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: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -318.062680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.062680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.062680 (E_RNA) where: Base-Base interactions energy: -226.082 where: short stacking energy: -78.602 Base-Backbone interact. energy: -1.004 local terms energy: -90.976729 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -252.551191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.551191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.551191 (E_RNA) where: Base-Base interactions energy: -164.366 where: short stacking energy: -80.672 Base-Backbone interact. energy: -0.163 local terms energy: -88.022081 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -154.070801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.070801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.070801 (E_RNA) where: Base-Base interactions energy: -73.761 where: short stacking energy: -45.827 Base-Backbone interact. energy: -0.577 local terms energy: -79.732309 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -117.965197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.965197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.965197 (E_RNA) where: Base-Base interactions energy: -45.848 where: short stacking energy: -44.338 Base-Backbone interact. energy: -0.352 local terms energy: -71.765410 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -374.510362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.510362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.510362 (E_RNA) where: Base-Base interactions energy: -262.112 where: short stacking energy: -97.470 Base-Backbone interact. energy: -0.675 local terms energy: -111.724091 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -351.479804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.479804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.479804 (E_RNA) where: Base-Base interactions energy: -229.119 where: short stacking energy: -111.347 Base-Backbone interact. energy: -0.026 local terms energy: -122.335221 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -377.282205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.282205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.282205 (E_RNA) where: Base-Base interactions energy: -260.907 where: short stacking energy: -111.974 Base-Backbone interact. energy: -0.318 local terms energy: -116.057148 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -348.270619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.270619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.270619 (E_RNA) where: Base-Base interactions energy: -240.583 where: short stacking energy: -93.571 Base-Backbone interact. energy: 1.048 local terms energy: -108.735364 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -327.991074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.991074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.991074 (E_RNA) where: Base-Base interactions energy: -220.658 where: short stacking energy: -97.686 Base-Backbone interact. energy: -0.368 local terms energy: -106.964611 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -27.424 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: 287 Temperature: 1.150000 Total energy: -338.695990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.695990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.695990 (E_RNA) where: Base-Base interactions energy: -238.430 where: short stacking energy: -97.618 Base-Backbone interact. energy: -0.337 local terms energy: -99.928371 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -14.529 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: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -323.553911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.553911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.553911 (E_RNA) where: Base-Base interactions energy: -220.053 where: short stacking energy: -94.751 Base-Backbone interact. energy: -1.234 local terms energy: -102.266710 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -203.055599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.055599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.055599 (E_RNA) where: Base-Base interactions energy: -119.647 where: short stacking energy: -77.928 Base-Backbone interact. energy: -0.692 local terms energy: -82.717054 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -251.258956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.258956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.258956 (E_RNA) where: Base-Base interactions energy: -157.432 where: short stacking energy: -58.505 Base-Backbone interact. energy: -1.116 local terms energy: -92.711063 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -111.695307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.695307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.695307 (E_RNA) where: Base-Base interactions energy: -51.495 where: short stacking energy: -37.829 Base-Backbone interact. energy: 0.272 local terms energy: -60.473139 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -372.842145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.842145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.842145 (E_RNA) where: Base-Base interactions energy: -262.364 where: short stacking energy: -94.385 Base-Backbone interact. energy: -0.418 local terms energy: -110.059400 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -348.704322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.704322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.704322 (E_RNA) where: Base-Base interactions energy: -231.950 where: short stacking energy: -100.661 Base-Backbone interact. energy: -0.170 local terms energy: -116.584346 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -374.482885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.482885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.482885 (E_RNA) where: Base-Base interactions energy: -254.586 where: short stacking energy: -106.976 Base-Backbone interact. energy: -0.310 local terms energy: -119.587025 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -14.359 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: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -342.488461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.488461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.488461 (E_RNA) where: Base-Base interactions energy: -250.572 where: short stacking energy: -99.650 Base-Backbone interact. energy: 0.021 local terms energy: -91.937802 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -323.870394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.870394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.870394 (E_RNA) where: Base-Base interactions energy: -228.264 where: short stacking energy: -92.959 Base-Backbone interact. energy: -0.204 local terms energy: -95.401851 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -10.908 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: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -330.053316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.053316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.053316 (E_RNA) where: Base-Base interactions energy: -218.820 where: short stacking energy: -101.585 Base-Backbone interact. energy: -0.745 local terms energy: -110.487408 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -303.288751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.288751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.288751 (E_RNA) where: Base-Base interactions energy: -204.667 where: short stacking energy: -86.479 Base-Backbone interact. energy: 0.267 local terms energy: -98.888090 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -190.592423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.592423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.592423 (E_RNA) where: Base-Base interactions energy: -110.309 where: short stacking energy: -60.895 Base-Backbone interact. energy: -0.371 local terms energy: -79.912312 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -259.158744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.158744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.158744 (E_RNA) where: Base-Base interactions energy: -170.797 where: short stacking energy: -70.333 Base-Backbone interact. energy: -0.824 local terms energy: -87.537240 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -18.321 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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -117.561588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.561588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.561588 (E_RNA) where: Base-Base interactions energy: -66.255 where: short stacking energy: -43.344 Base-Backbone interact. energy: 1.016 local terms energy: -52.322784 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -8.572 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: 0.355 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: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -361.985755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.985755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.985755 (E_RNA) where: Base-Base interactions energy: -256.183 where: short stacking energy: -97.887 Base-Backbone interact. energy: -1.449 local terms energy: -104.353697 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -382.103860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.103860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.103860 (E_RNA) where: Base-Base interactions energy: -257.794 where: short stacking energy: -115.728 Base-Backbone interact. energy: -0.330 local terms energy: -123.980252 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -17.354 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: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -337.939317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.939317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.939317 (E_RNA) where: Base-Base interactions energy: -232.904 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.153 local terms energy: -104.882500 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -28.028 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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -344.570017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.570017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.570017 (E_RNA) where: Base-Base interactions energy: -238.377 where: short stacking energy: -100.481 Base-Backbone interact. energy: -0.355 local terms energy: -105.838599 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -326.585961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.585961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.585961 (E_RNA) where: Base-Base interactions energy: -222.224 where: short stacking energy: -79.095 Base-Backbone interact. energy: -0.015 local terms energy: -104.347195 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -317.868958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.868958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.868958 (E_RNA) where: Base-Base interactions energy: -212.847 where: short stacking energy: -92.890 Base-Backbone interact. energy: -0.080 local terms energy: -104.941183 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -319.437353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.437353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.437353 (E_RNA) where: Base-Base interactions energy: -219.004 where: short stacking energy: -87.495 Base-Backbone interact. energy: -0.881 local terms energy: -99.552749 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -260.923367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.923367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.923367 (E_RNA) where: Base-Base interactions energy: -156.612 where: short stacking energy: -67.370 Base-Backbone interact. energy: -0.222 local terms energy: -104.089218 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -15.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -156.277575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.277575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.277575 (E_RNA) where: Base-Base interactions energy: -91.119 where: short stacking energy: -40.352 Base-Backbone interact. energy: -0.127 local terms energy: -65.032228 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -108.886818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.886818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.886818 (E_RNA) where: Base-Base interactions energy: -40.510 where: short stacking energy: -39.407 Base-Backbone interact. energy: -1.346 local terms energy: -67.030745 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -2.003 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: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -387.554904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.554904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.554904 (E_RNA) where: Base-Base interactions energy: -262.710 where: short stacking energy: -104.694 Base-Backbone interact. energy: -0.487 local terms energy: -124.358500 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -367.951979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.951979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.951979 (E_RNA) where: Base-Base interactions energy: -255.844 where: short stacking energy: -104.659 Base-Backbone interact. energy: -0.222 local terms energy: -111.885937 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -350.492148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.492148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.492148 (E_RNA) where: Base-Base interactions energy: -235.435 where: short stacking energy: -92.828 Base-Backbone interact. energy: -0.157 local terms energy: -114.900247 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -24.892 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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -326.647639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.647639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.647639 (E_RNA) where: Base-Base interactions energy: -218.087 where: short stacking energy: -92.228 Base-Backbone interact. energy: -0.338 local terms energy: -108.223060 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -23.381 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -352.209858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.209858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.209858 (E_RNA) where: Base-Base interactions energy: -236.795 where: short stacking energy: -90.324 Base-Backbone interact. energy: -0.167 local terms energy: -115.248322 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -17.389 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: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -317.399892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.399892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.399892 (E_RNA) where: Base-Base interactions energy: -224.728 where: short stacking energy: -98.955 Base-Backbone interact. energy: 0.313 local terms energy: -92.984388 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -308.655359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.655359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.655359 (E_RNA) where: Base-Base interactions energy: -222.966 where: short stacking energy: -86.439 Base-Backbone interact. energy: -0.043 local terms energy: -85.646867 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -17.754 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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -262.602237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.602237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.602237 (E_RNA) where: Base-Base interactions energy: -170.316 where: short stacking energy: -86.239 Base-Backbone interact. energy: -0.361 local terms energy: -91.925702 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -16.906 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: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -138.220314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.220314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.220314 (E_RNA) where: Base-Base interactions energy: -49.019 where: short stacking energy: -47.671 Base-Backbone interact. energy: 0.157 local terms energy: -89.359094 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -7.124 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: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -112.838979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.838979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.838979 (E_RNA) where: Base-Base interactions energy: -54.366 where: short stacking energy: -22.569 Base-Backbone interact. energy: 5.042 local terms energy: -63.514067 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: 0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -387.806071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.806071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.806071 (E_RNA) where: Base-Base interactions energy: -265.609 where: short stacking energy: -101.861 Base-Backbone interact. energy: -0.587 local terms energy: -121.610075 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -27.981 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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -371.423725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.423725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.423725 (E_RNA) where: Base-Base interactions energy: -263.549 where: short stacking energy: -102.456 Base-Backbone interact. energy: -0.344 local terms energy: -107.530982 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -356.264069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.264069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.264069 (E_RNA) where: Base-Base interactions energy: -245.450 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.089 local terms energy: -110.725499 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -15.080 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: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -332.891184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.891184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.891184 (E_RNA) where: Base-Base interactions energy: -229.613 where: short stacking energy: -85.572 Base-Backbone interact. energy: -0.427 local terms energy: -102.851618 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -338.367264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.367264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.367264 (E_RNA) where: Base-Base interactions energy: -238.072 where: short stacking energy: -88.546 Base-Backbone interact. energy: 1.809 local terms energy: -102.104238 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -23.063 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -309.689642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.689642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.689642 (E_RNA) where: Base-Base interactions energy: -211.794 where: short stacking energy: -80.178 Base-Backbone interact. energy: -0.199 local terms energy: -97.696655 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -314.243176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.243176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.243176 (E_RNA) where: Base-Base interactions energy: -214.561 where: short stacking energy: -98.584 Base-Backbone interact. energy: -0.047 local terms energy: -99.635539 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -16.426 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: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -252.963710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.963710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.963710 (E_RNA) where: Base-Base interactions energy: -164.443 where: short stacking energy: -76.393 Base-Backbone interact. energy: -0.314 local terms energy: -88.206313 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -115.116989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.116989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.116989 (E_RNA) where: Base-Base interactions energy: -39.892 where: short stacking energy: -38.380 Base-Backbone interact. energy: -0.029 local terms energy: -75.195770 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -145.459989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.459989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.459989 (E_RNA) where: Base-Base interactions energy: -89.349 where: short stacking energy: -42.244 Base-Backbone interact. energy: -0.852 local terms energy: -55.259535 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -388.623133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.623133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.623133 (E_RNA) where: Base-Base interactions energy: -264.181 where: short stacking energy: -105.695 Base-Backbone interact. energy: -0.661 local terms energy: -123.781158 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -370.450527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.450527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.450527 (E_RNA) where: Base-Base interactions energy: -255.499 where: short stacking energy: -93.865 Base-Backbone interact. energy: -0.431 local terms energy: -114.520430 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.252 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: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -350.584719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.584719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.584719 (E_RNA) where: Base-Base interactions energy: -242.040 where: short stacking energy: -96.101 Base-Backbone interact. energy: -0.653 local terms energy: -107.891950 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -18.698 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: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -337.316204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.316204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.316204 (E_RNA) where: Base-Base interactions energy: -226.755 where: short stacking energy: -101.894 Base-Backbone interact. energy: 1.451 local terms energy: -112.012199 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -28.022 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -341.523982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.523982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.523982 (E_RNA) where: Base-Base interactions energy: -243.463 where: short stacking energy: -91.888 Base-Backbone interact. energy: 1.640 local terms energy: -99.701133 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -317.449009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.449009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.449009 (E_RNA) where: Base-Base interactions energy: -219.911 where: short stacking energy: -102.389 Base-Backbone interact. energy: 1.007 local terms energy: -98.544695 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -308.298586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.298586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.298586 (E_RNA) where: Base-Base interactions energy: -218.389 where: short stacking energy: -84.020 Base-Backbone interact. energy: -0.031 local terms energy: -89.878574 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -254.577589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.577589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577589 (E_RNA) where: Base-Base interactions energy: -162.790 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.161 local terms energy: -91.626742 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -22.335 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: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -173.468453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.468453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.468453 (E_RNA) where: Base-Base interactions energy: -104.270 where: short stacking energy: -58.567 Base-Backbone interact. energy: 2.387 local terms energy: -71.585835 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -13.597 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: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -118.140849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.140849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.140849 (E_RNA) where: Base-Base interactions energy: -49.518 where: short stacking energy: -33.773 Base-Backbone interact. energy: -0.274 local terms energy: -68.348747 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: 0.093 tors. eta vs tors. theta energy: -5.870 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: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -394.221522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.221522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.221522 (E_RNA) where: Base-Base interactions energy: -271.354 where: short stacking energy: -112.827 Base-Backbone interact. energy: -0.251 local terms energy: -122.616743 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -35.240 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: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -365.923151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.923151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.923151 (E_RNA) where: Base-Base interactions energy: -254.833 where: short stacking energy: -99.410 Base-Backbone interact. energy: -0.426 local terms energy: -110.664715 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -351.404408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.404408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.404408 (E_RNA) where: Base-Base interactions energy: -244.211 where: short stacking energy: -96.128 Base-Backbone interact. energy: -0.144 local terms energy: -107.049787 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -338.630827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.630827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.630827 (E_RNA) where: Base-Base interactions energy: -233.275 where: short stacking energy: -106.878 Base-Backbone interact. energy: 2.215 local terms energy: -107.570117 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -338.641934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.641934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.641934 (E_RNA) where: Base-Base interactions energy: -237.710 where: short stacking energy: -90.830 Base-Backbone interact. energy: 1.309 local terms energy: -102.241110 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -21.727 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: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -314.945685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.945685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.945685 (E_RNA) where: Base-Base interactions energy: -217.901 where: short stacking energy: -92.081 Base-Backbone interact. energy: -0.076 local terms energy: -96.968625 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -324.275212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.275212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.275212 (E_RNA) where: Base-Base interactions energy: -226.524 where: short stacking energy: -95.689 Base-Backbone interact. energy: -0.340 local terms energy: -97.411000 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -6.409 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -277.184106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.184106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.184106 (E_RNA) where: Base-Base interactions energy: -173.358 where: short stacking energy: -91.100 Base-Backbone interact. energy: -0.102 local terms energy: -103.724150 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -17.803 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -164.523738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.523738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.523738 (E_RNA) where: Base-Base interactions energy: -101.136 where: short stacking energy: -44.064 Base-Backbone interact. energy: -0.271 local terms energy: -63.116284 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -9.504 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -137.483095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.483095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.483095 (E_RNA) where: Base-Base interactions energy: -63.476 where: short stacking energy: -49.646 Base-Backbone interact. energy: 2.597 local terms energy: -76.603546 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -376.693956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.693956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.693956 (E_RNA) where: Base-Base interactions energy: -260.148 where: short stacking energy: -100.079 Base-Backbone interact. energy: -1.557 local terms energy: -114.988772 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -380.813776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.813776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.813776 (E_RNA) where: Base-Base interactions energy: -263.654 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.446 local terms energy: -116.713402 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -32.422 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: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -337.429997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.429997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.429997 (E_RNA) where: Base-Base interactions energy: -226.507 where: short stacking energy: -101.133 Base-Backbone interact. energy: -0.348 local terms energy: -110.574977 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -16.603 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: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -344.196903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.196903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.196903 (E_RNA) where: Base-Base interactions energy: -242.972 where: short stacking energy: -102.860 Base-Backbone interact. energy: -0.219 local terms energy: -101.006299 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -331.722147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.722147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.722147 (E_RNA) where: Base-Base interactions energy: -227.577 where: short stacking energy: -83.832 Base-Backbone interact. energy: -0.195 local terms energy: -103.950062 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -17.977 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: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -334.589632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.589632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.589632 (E_RNA) where: Base-Base interactions energy: -230.913 where: short stacking energy: -93.345 Base-Backbone interact. energy: -0.647 local terms energy: -103.029099 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -329.602539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.602539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.602539 (E_RNA) where: Base-Base interactions energy: -232.647 where: short stacking energy: -97.973 Base-Backbone interact. energy: 0.116 local terms energy: -97.071380 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -11.460 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: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -256.670692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.670692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.670692 (E_RNA) where: Base-Base interactions energy: -168.325 where: short stacking energy: -68.912 Base-Backbone interact. energy: 0.260 local terms energy: -88.605888 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -169.875410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.875410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.875410 (E_RNA) where: Base-Base interactions energy: -85.801 where: short stacking energy: -52.229 Base-Backbone interact. energy: -0.878 local terms energy: -83.195991 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -7.308 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -116.451842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.451842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.451842 (E_RNA) where: Base-Base interactions energy: -38.307 where: short stacking energy: -38.307 Base-Backbone interact. energy: -0.166 local terms energy: -77.978414 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -5.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -369.257744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.257744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.257744 (E_RNA) where: Base-Base interactions energy: -250.418 where: short stacking energy: -102.832 Base-Backbone interact. energy: -0.312 local terms energy: -118.527703 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -341.652040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.652040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.652040 (E_RNA) where: Base-Base interactions energy: -222.625 where: short stacking energy: -100.222 Base-Backbone interact. energy: 0.062 local terms energy: -119.088527 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -28.837 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: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -367.585867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.585867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.585867 (E_RNA) where: Base-Base interactions energy: -257.636 where: short stacking energy: -99.515 Base-Backbone interact. energy: -0.164 local terms energy: -109.786741 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -340.370568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.370568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.370568 (E_RNA) where: Base-Base interactions energy: -225.910 where: short stacking energy: -92.656 Base-Backbone interact. energy: -0.230 local terms energy: -114.230378 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -21.780 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -330.098722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.098722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.098722 (E_RNA) where: Base-Base interactions energy: -230.831 where: short stacking energy: -76.860 Base-Backbone interact. energy: -0.367 local terms energy: -98.900415 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -336.523738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.523738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.523738 (E_RNA) where: Base-Base interactions energy: -234.420 where: short stacking energy: -96.097 Base-Backbone interact. energy: 0.457 local terms energy: -102.560049 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -342.647215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.647215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.647215 (E_RNA) where: Base-Base interactions energy: -248.280 where: short stacking energy: -93.306 Base-Backbone interact. energy: -0.400 local terms energy: -93.967428 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -277.274506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.274506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.274506 (E_RNA) where: Base-Base interactions energy: -189.168 where: short stacking energy: -79.448 Base-Backbone interact. energy: 1.036 local terms energy: -89.142492 where: bonds (distance) C4'-P energy: -8.138 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -13.041 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: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -178.365392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.365392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.365392 (E_RNA) where: Base-Base interactions energy: -113.569 where: short stacking energy: -59.339 Base-Backbone interact. energy: 0.087 local terms energy: -64.884100 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -113.654793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.654793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.654793 (E_RNA) where: Base-Base interactions energy: -49.101 where: short stacking energy: -27.376 Base-Backbone interact. energy: 0.006 local terms energy: -64.559941 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -6.794 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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -352.706593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.706593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.706593 (E_RNA) where: Base-Base interactions energy: -237.248 where: short stacking energy: -107.461 Base-Backbone interact. energy: -0.142 local terms energy: -115.316385 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -367.173445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.173445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.173445 (E_RNA) where: Base-Base interactions energy: -256.796 where: short stacking energy: -104.025 Base-Backbone interact. energy: -0.620 local terms energy: -109.757387 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -372.957280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.957280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.957280 (E_RNA) where: Base-Base interactions energy: -258.976 where: short stacking energy: -94.414 Base-Backbone interact. energy: -1.109 local terms energy: -112.872406 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -341.947864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.947864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.947864 (E_RNA) where: Base-Base interactions energy: -240.508 where: short stacking energy: -99.459 Base-Backbone interact. energy: -1.137 local terms energy: -100.302295 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -24.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -341.830698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.830698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.830698 (E_RNA) where: Base-Base interactions energy: -236.179 where: short stacking energy: -89.324 Base-Backbone interact. energy: -0.904 local terms energy: -104.747026 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -332.990603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.990603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.990603 (E_RNA) where: Base-Base interactions energy: -229.881 where: short stacking energy: -102.114 Base-Backbone interact. energy: 1.700 local terms energy: -104.809769 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -296.807233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.807233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.807233 (E_RNA) where: Base-Base interactions energy: -210.263 where: short stacking energy: -89.624 Base-Backbone interact. energy: -0.346 local terms energy: -86.199005 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -5.959 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: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -315.389042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.389042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.389042 (E_RNA) where: Base-Base interactions energy: -222.229 where: short stacking energy: -86.320 Base-Backbone interact. energy: -0.192 local terms energy: -92.968670 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -175.478458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.478458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.478458 (E_RNA) where: Base-Base interactions energy: -93.549 where: short stacking energy: -45.324 Base-Backbone interact. energy: -1.127 local terms energy: -80.802148 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -5.026 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: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -108.017100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.017100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.017100 (E_RNA) where: Base-Base interactions energy: -33.642 where: short stacking energy: -33.453 Base-Backbone interact. energy: -0.336 local terms energy: -74.039674 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -8.013 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: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -364.260813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.260813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.260813 (E_RNA) where: Base-Base interactions energy: -245.390 where: short stacking energy: -116.898 Base-Backbone interact. energy: -0.132 local terms energy: -118.738684 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -366.679635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.679635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.679635 (E_RNA) where: Base-Base interactions energy: -255.269 where: short stacking energy: -95.742 Base-Backbone interact. energy: -0.461 local terms energy: -110.949303 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -25.369 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: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -360.570620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.570620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.570620 (E_RNA) where: Base-Base interactions energy: -250.624 where: short stacking energy: -97.212 Base-Backbone interact. energy: -0.710 local terms energy: -109.236955 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -15.696 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: 297 Temperature: 1.050000 Total energy: -341.054584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.054584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.054584 (E_RNA) where: Base-Base interactions energy: -236.095 where: short stacking energy: -94.605 Base-Backbone interact. energy: -0.306 local terms energy: -104.652846 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -328.585600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.585600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.585600 (E_RNA) where: Base-Base interactions energy: -231.417 where: short stacking energy: -90.123 Base-Backbone interact. energy: -0.383 local terms energy: -96.785475 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -340.758078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.758078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.758078 (E_RNA) where: Base-Base interactions energy: -239.402 where: short stacking energy: -94.455 Base-Backbone interact. energy: 0.662 local terms energy: -102.017776 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -15.774 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: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -290.425175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.425175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.425175 (E_RNA) where: Base-Base interactions energy: -198.071 where: short stacking energy: -80.417 Base-Backbone interact. energy: -0.129 local terms energy: -92.225438 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -305.128935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.128935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.128935 (E_RNA) where: Base-Base interactions energy: -216.623 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.651 local terms energy: -87.854288 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -17.110 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: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -177.635989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.635989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.635989 (E_RNA) where: Base-Base interactions energy: -103.161 where: short stacking energy: -56.403 Base-Backbone interact. energy: -0.397 local terms energy: -74.077629 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -124.293885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.293885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.293885 (E_RNA) where: Base-Base interactions energy: -69.432 where: short stacking energy: -34.842 Base-Backbone interact. energy: 1.814 local terms energy: -56.676222 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: 4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -376.959186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.959186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.959186 (E_RNA) where: Base-Base interactions energy: -254.548 where: short stacking energy: -93.155 Base-Backbone interact. energy: -2.112 local terms energy: -120.298686 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -352.992905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.992905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.992905 (E_RNA) where: Base-Base interactions energy: -240.303 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.042 local terms energy: -112.647386 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -362.477850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.477850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.477850 (E_RNA) where: Base-Base interactions energy: -250.991 where: short stacking energy: -101.115 Base-Backbone interact. energy: -0.375 local terms energy: -111.111960 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -370.386482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.386482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386482 (E_RNA) where: Base-Base interactions energy: -259.547 where: short stacking energy: -104.052 Base-Backbone interact. energy: -0.636 local terms energy: -110.202665 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -333.770431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.770431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.770431 (E_RNA) where: Base-Base interactions energy: -231.881 where: short stacking energy: -88.247 Base-Backbone interact. energy: -0.281 local terms energy: -101.607976 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -338.223727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.223727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.223727 (E_RNA) where: Base-Base interactions energy: -241.570 where: short stacking energy: -110.198 Base-Backbone interact. energy: -0.995 local terms energy: -95.658743 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -31.883 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: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -305.543258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.543258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.543258 (E_RNA) where: Base-Base interactions energy: -198.294 where: short stacking energy: -76.697 Base-Backbone interact. energy: -0.553 local terms energy: -106.696060 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -20.765 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: 298 Temperature: 1.250000 Total energy: -319.011995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.011995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.011995 (E_RNA) where: Base-Base interactions energy: -221.272 where: short stacking energy: -82.682 Base-Backbone interact. energy: -0.388 local terms energy: -97.351522 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -136.009212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.009212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.009212 (E_RNA) where: Base-Base interactions energy: -73.090 where: short stacking energy: -40.486 Base-Backbone interact. energy: -0.327 local terms energy: -62.592238 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: 2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -106.288928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.288928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.288928 (E_RNA) where: Base-Base interactions energy: -35.609 where: short stacking energy: -33.640 Base-Backbone interact. energy: -0.848 local terms energy: -69.831824 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: 6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -374.973258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.973258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.973258 (E_RNA) where: Base-Base interactions energy: -268.664 where: short stacking energy: -100.468 Base-Backbone interact. energy: -0.394 local terms energy: -105.915595 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -364.732277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.732277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.732277 (E_RNA) where: Base-Base interactions energy: -254.998 where: short stacking energy: -97.313 Base-Backbone interact. energy: -0.574 local terms energy: -109.160538 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -27.819 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -342.385048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.385048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.385048 (E_RNA) where: Base-Base interactions energy: -230.064 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.771 local terms energy: -111.550474 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -367.327515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.327515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.327515 (E_RNA) where: Base-Base interactions energy: -246.512 where: short stacking energy: -101.486 Base-Backbone interact. energy: -0.317 local terms energy: -120.498117 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -346.552800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.552800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.552800 (E_RNA) where: Base-Base interactions energy: -246.100 where: short stacking energy: -97.129 Base-Backbone interact. energy: 0.036 local terms energy: -100.488909 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -24.576 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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -269.467868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.467868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.467868 (E_RNA) where: Base-Base interactions energy: -168.240 where: short stacking energy: -81.372 Base-Backbone interact. energy: -0.282 local terms energy: -100.945628 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -305.547421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.547421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.547421 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -77.568 Base-Backbone interact. energy: -0.691 local terms energy: -84.527311 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -323.381560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.381560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.381560 (E_RNA) where: Base-Base interactions energy: -228.951 where: short stacking energy: -93.277 Base-Backbone interact. energy: 0.332 local terms energy: -94.762831 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -147.368080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.368080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.368080 (E_RNA) where: Base-Base interactions energy: -71.714 where: short stacking energy: -44.195 Base-Backbone interact. energy: -0.194 local terms energy: -75.459995 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -127.107031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.107031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.107031 (E_RNA) where: Base-Base interactions energy: -54.121 where: short stacking energy: -44.591 Base-Backbone interact. energy: -0.149 local terms energy: -72.837346 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -380.755855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.755855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.755855 (E_RNA) where: Base-Base interactions energy: -268.331 where: short stacking energy: -100.436 Base-Backbone interact. energy: -0.409 local terms energy: -112.016273 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -17.243 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -365.424053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.424053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.424053 (E_RNA) where: Base-Base interactions energy: -258.260 where: short stacking energy: -99.988 Base-Backbone interact. energy: 0.014 local terms energy: -107.178841 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -369.601081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.601081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.601081 (E_RNA) where: Base-Base interactions energy: -255.353 where: short stacking energy: -96.387 Base-Backbone interact. energy: -0.882 local terms energy: -113.365612 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -13.477 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: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -346.841360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.841360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.841360 (E_RNA) where: Base-Base interactions energy: -228.318 where: short stacking energy: -108.090 Base-Backbone interact. energy: -1.683 local terms energy: -116.840624 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -339.727614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.727614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.727614 (E_RNA) where: Base-Base interactions energy: -235.396 where: short stacking energy: -89.695 Base-Backbone interact. energy: -1.080 local terms energy: -103.251610 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -264.927375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.927375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.927375 (E_RNA) where: Base-Base interactions energy: -178.412 where: short stacking energy: -83.118 Base-Backbone interact. energy: -0.072 local terms energy: -86.443232 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -12.724 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -309.205939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.205939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.205939 (E_RNA) where: Base-Base interactions energy: -208.373 where: short stacking energy: -83.372 Base-Backbone interact. energy: -0.840 local terms energy: -99.993061 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -321.786080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.786080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.786080 (E_RNA) where: Base-Base interactions energy: -229.159 where: short stacking energy: -86.517 Base-Backbone interact. energy: -0.062 local terms energy: -92.565547 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -141.101066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.101066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.101066 (E_RNA) where: Base-Base interactions energy: -73.664 where: short stacking energy: -44.127 Base-Backbone interact. energy: -0.245 local terms energy: -67.191920 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -3.977 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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -112.605559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.605559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.605559 (E_RNA) where: Base-Base interactions energy: -48.273 where: short stacking energy: -35.785 Base-Backbone interact. energy: -0.098 local terms energy: -64.234164 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -372.643522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.643522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.643522 (E_RNA) where: Base-Base interactions energy: -252.723 where: short stacking energy: -94.053 Base-Backbone interact. energy: -0.259 local terms energy: -119.661857 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -367.458824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.458824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.458824 (E_RNA) where: Base-Base interactions energy: -249.503 where: short stacking energy: -103.544 Base-Backbone interact. energy: -1.101 local terms energy: -116.855135 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -356.641440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.641440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.641440 (E_RNA) where: Base-Base interactions energy: -240.617 where: short stacking energy: -95.248 Base-Backbone interact. energy: 0.537 local terms energy: -116.562247 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -25.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -344.453958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.453958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.453958 (E_RNA) where: Base-Base interactions energy: -244.073 where: short stacking energy: -96.380 Base-Backbone interact. energy: -0.384 local terms energy: -99.997773 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -352.036364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.036364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.036364 (E_RNA) where: Base-Base interactions energy: -231.757 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.017 local terms energy: -120.262475 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -31.247 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -277.379905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.379905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.379905 (E_RNA) where: Base-Base interactions energy: -169.459 where: short stacking energy: -78.178 Base-Backbone interact. energy: -0.063 local terms energy: -107.858109 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -17.021 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: 301 Temperature: 1.200000 Total energy: -311.049552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.049552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.049552 (E_RNA) where: Base-Base interactions energy: -221.308 where: short stacking energy: -83.187 Base-Backbone interact. energy: 0.014 local terms energy: -89.755736 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -304.597157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.597157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.597157 (E_RNA) where: Base-Base interactions energy: -209.057 where: short stacking energy: -77.217 Base-Backbone interact. energy: -1.354 local terms energy: -94.186231 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -16.414 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: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -176.336374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.336374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.336374 (E_RNA) where: Base-Base interactions energy: -98.614 where: short stacking energy: -53.046 Base-Backbone interact. energy: 0.523 local terms energy: -78.245525 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -12.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -124.302142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.302142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.302142 (E_RNA) where: Base-Base interactions energy: -60.811 where: short stacking energy: -45.813 Base-Backbone interact. energy: -0.351 local terms energy: -63.140716 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -10.779 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: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -373.747745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.747745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.747745 (E_RNA) where: Base-Base interactions energy: -262.190 where: short stacking energy: -99.987 Base-Backbone interact. energy: -0.378 local terms energy: -111.180226 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -368.689299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.689299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.689299 (E_RNA) where: Base-Base interactions energy: -261.926 where: short stacking energy: -99.563 Base-Backbone interact. energy: -0.578 local terms energy: -106.185763 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -356.082392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.082392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.082392 (E_RNA) where: Base-Base interactions energy: -246.889 where: short stacking energy: -98.871 Base-Backbone interact. energy: -2.929 local terms energy: -106.264627 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -15.856 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: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -360.782784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.782784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.782784 (E_RNA) where: Base-Base interactions energy: -246.401 where: short stacking energy: -98.523 Base-Backbone interact. energy: -0.163 local terms energy: -114.219774 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -336.553237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.553237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.553237 (E_RNA) where: Base-Base interactions energy: -224.387 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.197 local terms energy: -111.969072 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -27.506 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: 302 Temperature: 1.150000 Total energy: -265.412886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.412886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.412886 (E_RNA) where: Base-Base interactions energy: -164.824 where: short stacking energy: -79.463 Base-Backbone interact. energy: -0.016 local terms energy: -100.572862 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -323.798554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.798554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.798554 (E_RNA) where: Base-Base interactions energy: -229.146 where: short stacking energy: -91.552 Base-Backbone interact. energy: 2.107 local terms energy: -96.760130 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -293.511831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.511831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.511831 (E_RNA) where: Base-Base interactions energy: -190.146 where: short stacking energy: -86.304 Base-Backbone interact. energy: -0.262 local terms energy: -103.103794 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -200.109809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.109809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.109809 (E_RNA) where: Base-Base interactions energy: -111.702 where: short stacking energy: -52.529 Base-Backbone interact. energy: -0.178 local terms energy: -88.229638 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -149.388921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.388921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.388921 (E_RNA) where: Base-Base interactions energy: -75.314 where: short stacking energy: -43.663 Base-Backbone interact. energy: 0.724 local terms energy: -74.798967 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -0.980 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: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -376.620742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.620742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.620742 (E_RNA) where: Base-Base interactions energy: -263.616 where: short stacking energy: -104.186 Base-Backbone interact. energy: -0.671 local terms energy: -112.333900 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -12.274 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: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -369.677719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.677719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.677719 (E_RNA) where: Base-Base interactions energy: -259.805 where: short stacking energy: -103.478 Base-Backbone interact. energy: 0.814 local terms energy: -110.686563 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -13.403 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: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -358.142987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.142987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.142987 (E_RNA) where: Base-Base interactions energy: -250.420 where: short stacking energy: -99.600 Base-Backbone interact. energy: -1.342 local terms energy: -106.380799 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -344.634178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.634178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.634178 (E_RNA) where: Base-Base interactions energy: -231.794 where: short stacking energy: -101.864 Base-Backbone interact. energy: -0.245 local terms energy: -112.595218 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -344.562908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.562908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.562908 (E_RNA) where: Base-Base interactions energy: -242.228 where: short stacking energy: -93.581 Base-Backbone interact. energy: -0.585 local terms energy: -101.749338 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -315.529604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.529604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.529604 (E_RNA) where: Base-Base interactions energy: -221.036 where: short stacking energy: -87.137 Base-Backbone interact. energy: -0.982 local terms energy: -93.511925 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -249.401829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.401829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.401829 (E_RNA) where: Base-Base interactions energy: -148.996 where: short stacking energy: -71.554 Base-Backbone interact. energy: 0.387 local terms energy: -100.792497 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -288.843214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.843214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.843214 (E_RNA) where: Base-Base interactions energy: -191.100 where: short stacking energy: -92.135 Base-Backbone interact. energy: -0.639 local terms energy: -97.104623 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -192.441031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.441031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.441031 (E_RNA) where: Base-Base interactions energy: -111.515 where: short stacking energy: -58.628 Base-Backbone interact. energy: -0.085 local terms energy: -80.840605 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -13.870 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: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -143.546308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.546308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.546308 (E_RNA) where: Base-Base interactions energy: -73.100 where: short stacking energy: -48.309 Base-Backbone interact. energy: -0.531 local terms energy: -69.915559 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -383.484249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.484249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.484249 (E_RNA) where: Base-Base interactions energy: -265.865 where: short stacking energy: -100.459 Base-Backbone interact. energy: -1.719 local terms energy: -115.899898 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -368.808918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.808918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.808918 (E_RNA) where: Base-Base interactions energy: -255.757 where: short stacking energy: -108.319 Base-Backbone interact. energy: -0.183 local terms energy: -112.868806 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -348.169969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.169969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.169969 (E_RNA) where: Base-Base interactions energy: -242.820 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.545 local terms energy: -104.804696 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -341.125351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.125351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.125351 (E_RNA) where: Base-Base interactions energy: -237.902 where: short stacking energy: -93.919 Base-Backbone interact. energy: -0.307 local terms energy: -102.916227 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -323.206653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.206653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.206653 (E_RNA) where: Base-Base interactions energy: -222.352 where: short stacking energy: -89.180 Base-Backbone interact. energy: -1.029 local terms energy: -99.825371 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -19.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -336.863600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.863600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.863600 (E_RNA) where: Base-Base interactions energy: -231.679 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.125 local terms energy: -105.060183 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -306.157698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.157698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.157698 (E_RNA) where: Base-Base interactions energy: -197.880 where: short stacking energy: -85.305 Base-Backbone interact. energy: -0.395 local terms energy: -107.882564 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -13.542 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: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -269.942587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.942587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.942587 (E_RNA) where: Base-Base interactions energy: -187.944 where: short stacking energy: -64.746 Base-Backbone interact. energy: -0.294 local terms energy: -81.703698 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -11.289 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -222.472460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.472460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.472460 (E_RNA) where: Base-Base interactions energy: -125.448 where: short stacking energy: -72.466 Base-Backbone interact. energy: -0.227 local terms energy: -96.797460 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -19.465 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: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -172.923179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.923179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.923179 (E_RNA) where: Base-Base interactions energy: -102.126 where: short stacking energy: -38.411 Base-Backbone interact. energy: -0.078 local terms energy: -70.719629 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -379.767084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.767084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.767084 (E_RNA) where: Base-Base interactions energy: -266.668 where: short stacking energy: -97.112 Base-Backbone interact. energy: -0.238 local terms energy: -112.860679 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -367.671594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.671594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.671594 (E_RNA) where: Base-Base interactions energy: -253.721 where: short stacking energy: -99.792 Base-Backbone interact. energy: -0.048 local terms energy: -113.902186 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -354.981353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.981353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.981353 (E_RNA) where: Base-Base interactions energy: -235.126 where: short stacking energy: -111.684 Base-Backbone interact. energy: -0.093 local terms energy: -119.762438 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -345.936693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.936693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.936693 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.488 local terms energy: -109.420616 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -327.391045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.391045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.391045 (E_RNA) where: Base-Base interactions energy: -227.665 where: short stacking energy: -92.061 Base-Backbone interact. energy: -0.456 local terms energy: -99.271003 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -312.720669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.720669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.720669 (E_RNA) where: Base-Base interactions energy: -210.671 where: short stacking energy: -77.751 Base-Backbone interact. energy: -0.864 local terms energy: -101.185081 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -21.990 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: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -320.895001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.895001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.895001 (E_RNA) where: Base-Base interactions energy: -222.238 where: short stacking energy: -78.796 Base-Backbone interact. energy: -0.184 local terms energy: -98.472772 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -279.100230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.100230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.100230 (E_RNA) where: Base-Base interactions energy: -186.001 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.468 local terms energy: -92.631070 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -197.710173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.710173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.710173 (E_RNA) where: Base-Base interactions energy: -121.082 where: short stacking energy: -52.039 Base-Backbone interact. energy: 0.004 local terms energy: -76.632416 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -202.174224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.174224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.174224 (E_RNA) where: Base-Base interactions energy: -108.657 where: short stacking energy: -55.336 Base-Backbone interact. energy: -0.703 local terms energy: -92.813734 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -377.513467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.513467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.513467 (E_RNA) where: Base-Base interactions energy: -259.762 where: short stacking energy: -102.822 Base-Backbone interact. energy: -0.064 local terms energy: -117.687431 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -373.092239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.092239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.092239 (E_RNA) where: Base-Base interactions energy: -253.908 where: short stacking energy: -101.284 Base-Backbone interact. energy: -3.739 local terms energy: -115.445160 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -19.350 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: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -349.075425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.075425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.075425 (E_RNA) where: Base-Base interactions energy: -253.032 where: short stacking energy: -100.965 Base-Backbone interact. energy: -0.854 local terms energy: -95.189167 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -345.222105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.222105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.222105 (E_RNA) where: Base-Base interactions energy: -230.840 where: short stacking energy: -108.107 Base-Backbone interact. energy: -0.271 local terms energy: -114.110526 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -32.798 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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -331.502026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.502026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.502026 (E_RNA) where: Base-Base interactions energy: -221.075 where: short stacking energy: -94.592 Base-Backbone interact. energy: 0.118 local terms energy: -110.544354 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -322.988086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.988086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.988086 (E_RNA) where: Base-Base interactions energy: -222.758 where: short stacking energy: -85.680 Base-Backbone interact. energy: -0.294 local terms energy: -99.935573 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -317.964298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.964298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.964298 (E_RNA) where: Base-Base interactions energy: -221.510 where: short stacking energy: -78.789 Base-Backbone interact. energy: -1.164 local terms energy: -95.289816 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -250.519917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.519917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.519917 (E_RNA) where: Base-Base interactions energy: -157.794 where: short stacking energy: -73.961 Base-Backbone interact. energy: -0.154 local terms energy: -92.571938 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -15.274 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: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -197.714559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.714559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.714559 (E_RNA) where: Base-Base interactions energy: -118.823 where: short stacking energy: -57.212 Base-Backbone interact. energy: -0.795 local terms energy: -78.096266 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -197.793009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.793009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.793009 (E_RNA) where: Base-Base interactions energy: -114.670 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.129 local terms energy: -82.994131 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -13.925 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -372.617025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.617025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.617025 (E_RNA) where: Base-Base interactions energy: -267.542 where: short stacking energy: -105.166 Base-Backbone interact. energy: -0.079 local terms energy: -104.995638 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -377.581428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.581428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.581428 (E_RNA) where: Base-Base interactions energy: -266.111 where: short stacking energy: -102.124 Base-Backbone interact. energy: -0.491 local terms energy: -110.979694 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -365.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.535700 (E_RNA) where: Base-Base interactions energy: -254.043 where: short stacking energy: -93.758 Base-Backbone interact. energy: -0.188 local terms energy: -111.305286 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -334.714943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.714943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.714943 (E_RNA) where: Base-Base interactions energy: -222.810 where: short stacking energy: -96.719 Base-Backbone interact. energy: -0.186 local terms energy: -111.719594 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -13.683 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: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -340.223023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.223023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.223023 (E_RNA) where: Base-Base interactions energy: -225.877 where: short stacking energy: -102.507 Base-Backbone interact. energy: 0.771 local terms energy: -115.116186 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -30.639 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: 307 Temperature: 1.150000 Total energy: -340.086229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.086229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.086229 (E_RNA) where: Base-Base interactions energy: -240.026 where: short stacking energy: -97.773 Base-Backbone interact. energy: -0.656 local terms energy: -99.404256 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -324.411783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.411783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.411783 (E_RNA) where: Base-Base interactions energy: -227.081 where: short stacking energy: -99.017 Base-Backbone interact. energy: -0.333 local terms energy: -96.997203 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -256.415581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.415581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.415581 (E_RNA) where: Base-Base interactions energy: -162.737 where: short stacking energy: -70.959 Base-Backbone interact. energy: -0.890 local terms energy: -92.788411 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -16.414 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: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -187.278494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.278494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.278494 (E_RNA) where: Base-Base interactions energy: -110.926 where: short stacking energy: -69.688 Base-Backbone interact. energy: 0.666 local terms energy: -77.017686 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -10.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -188.934372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.934372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.934372 (E_RNA) where: Base-Base interactions energy: -113.714 where: short stacking energy: -63.161 Base-Backbone interact. energy: -0.114 local terms energy: -75.106080 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -12.352 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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -372.436641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.436641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.436641 (E_RNA) where: Base-Base interactions energy: -257.229 where: short stacking energy: -107.210 Base-Backbone interact. energy: -0.366 local terms energy: -114.841786 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -27.731 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -371.138536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.138536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.138536 (E_RNA) where: Base-Base interactions energy: -259.911 where: short stacking energy: -91.467 Base-Backbone interact. energy: -0.338 local terms energy: -110.888962 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -350.176889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.176889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.176889 (E_RNA) where: Base-Base interactions energy: -245.248 where: short stacking energy: -95.711 Base-Backbone interact. energy: 0.328 local terms energy: -105.256587 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -341.160054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.160054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.160054 (E_RNA) where: Base-Base interactions energy: -240.931 where: short stacking energy: -101.306 Base-Backbone interact. energy: 0.080 local terms energy: -100.309449 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -345.515608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.515608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.515608 (E_RNA) where: Base-Base interactions energy: -228.866 where: short stacking energy: -101.410 Base-Backbone interact. energy: -0.457 local terms energy: -116.192611 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -337.301089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.301089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.301089 (E_RNA) where: Base-Base interactions energy: -229.028 where: short stacking energy: -86.368 Base-Backbone interact. energy: -0.160 local terms energy: -108.112511 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -252.910070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.910070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.910070 (E_RNA) where: Base-Base interactions energy: -170.516 where: short stacking energy: -75.383 Base-Backbone interact. energy: -0.091 local terms energy: -82.303385 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -313.365279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.365279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.365279 (E_RNA) where: Base-Base interactions energy: -214.553 where: short stacking energy: -86.782 Base-Backbone interact. energy: 0.035 local terms energy: -98.846845 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -21.571 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: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -198.340856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.340856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.340856 (E_RNA) where: Base-Base interactions energy: -125.613 where: short stacking energy: -58.061 Base-Backbone interact. energy: 5.489 local terms energy: -78.216112 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -144.394356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.394356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.394356 (E_RNA) where: Base-Base interactions energy: -71.387 where: short stacking energy: -46.387 Base-Backbone interact. energy: -1.220 local terms energy: -71.787305 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -11.151 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -374.200022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.200022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.200022 (E_RNA) where: Base-Base interactions energy: -253.831 where: short stacking energy: -101.005 Base-Backbone interact. energy: -0.739 local terms energy: -119.629406 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -374.427539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.427539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.427539 (E_RNA) where: Base-Base interactions energy: -252.853 where: short stacking energy: -96.911 Base-Backbone interact. energy: -0.784 local terms energy: -120.790688 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -19.419 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: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -349.614050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.614050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.614050 (E_RNA) where: Base-Base interactions energy: -243.214 where: short stacking energy: -94.772 Base-Backbone interact. energy: 0.511 local terms energy: -106.910214 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -346.056299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.056299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.056299 (E_RNA) where: Base-Base interactions energy: -233.124 where: short stacking energy: -99.738 Base-Backbone interact. energy: -0.115 local terms energy: -112.816915 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -335.296057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.296057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.296057 (E_RNA) where: Base-Base interactions energy: -234.882 where: short stacking energy: -104.680 Base-Backbone interact. energy: -0.302 local terms energy: -100.112090 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -346.217246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.217246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.217246 (E_RNA) where: Base-Base interactions energy: -233.156 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.411 local terms energy: -112.650651 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -230.472872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.472872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.472872 (E_RNA) where: Base-Base interactions energy: -136.295 where: short stacking energy: -71.360 Base-Backbone interact. energy: -0.466 local terms energy: -93.711577 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -12.387 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: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -287.960171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.960171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.960171 (E_RNA) where: Base-Base interactions energy: -185.848 where: short stacking energy: -83.912 Base-Backbone interact. energy: -0.952 local terms energy: -101.159765 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -12.701 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: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -187.580905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.580905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.580905 (E_RNA) where: Base-Base interactions energy: -116.006 where: short stacking energy: -51.308 Base-Backbone interact. energy: -0.559 local terms energy: -71.016192 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -1.670 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: 309 Temperature: 1.350000 Total energy: -112.978830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.978830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.978830 (E_RNA) where: Base-Base interactions energy: -45.129 where: short stacking energy: -45.049 Base-Backbone interact. energy: -0.680 local terms energy: -67.169785 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -375.645978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.645978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.645978 (E_RNA) where: Base-Base interactions energy: -259.528 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.036 local terms energy: -116.081646 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -28.396 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: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -370.518469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.518469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.518469 (E_RNA) where: Base-Base interactions energy: -276.201 where: short stacking energy: -108.367 Base-Backbone interact. energy: -0.033 local terms energy: -94.285224 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -347.398904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.398904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.398904 (E_RNA) where: Base-Base interactions energy: -227.976 where: short stacking energy: -102.402 Base-Backbone interact. energy: -0.020 local terms energy: -119.402616 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -327.019934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.019934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.019934 (E_RNA) where: Base-Base interactions energy: -228.022 where: short stacking energy: -85.451 Base-Backbone interact. energy: -0.168 local terms energy: -98.830017 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -17.111 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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -347.574609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.574609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.574609 (E_RNA) where: Base-Base interactions energy: -234.580 where: short stacking energy: -92.353 Base-Backbone interact. energy: -0.779 local terms energy: -112.214768 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -329.995773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.995773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.995773 (E_RNA) where: Base-Base interactions energy: -222.086 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.124 local terms energy: -107.785369 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -292.774522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.774522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.774522 (E_RNA) where: Base-Base interactions energy: -197.123 where: short stacking energy: -81.818 Base-Backbone interact. energy: 1.933 local terms energy: -97.584762 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -229.886975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.886975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.886975 (E_RNA) where: Base-Base interactions energy: -138.555 where: short stacking energy: -74.530 Base-Backbone interact. energy: -0.296 local terms energy: -91.036475 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -144.239131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.239131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.239131 (E_RNA) where: Base-Base interactions energy: -70.528 where: short stacking energy: -47.840 Base-Backbone interact. energy: 0.124 local terms energy: -73.835343 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -5.411 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: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -182.531591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.531591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.531591 (E_RNA) where: Base-Base interactions energy: -110.957 where: short stacking energy: -57.354 Base-Backbone interact. energy: -0.057 local terms energy: -71.517908 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -8.535 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: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -371.761294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.761294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.761294 (E_RNA) where: Base-Base interactions energy: -252.048 where: short stacking energy: -105.841 Base-Backbone interact. energy: -0.846 local terms energy: -118.867364 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -27.535 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: 311 Temperature: 0.950000 Total energy: -369.640347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.640347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.640347 (E_RNA) where: Base-Base interactions energy: -257.498 where: short stacking energy: -102.430 Base-Backbone interact. energy: -0.376 local terms energy: -111.766063 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -14.891 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -338.644626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.644626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.644626 (E_RNA) where: Base-Base interactions energy: -224.140 where: short stacking energy: -98.205 Base-Backbone interact. energy: -0.258 local terms energy: -114.245891 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -19.148 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: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -345.659123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.659123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.659123 (E_RNA) where: Base-Base interactions energy: -234.338 where: short stacking energy: -97.277 Base-Backbone interact. energy: -1.651 local terms energy: -109.669570 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -349.279689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.279689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.279689 (E_RNA) where: Base-Base interactions energy: -241.125 where: short stacking energy: -98.620 Base-Backbone interact. energy: -1.568 local terms energy: -106.586374 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -328.386523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.386523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.386523 (E_RNA) where: Base-Base interactions energy: -215.321 where: short stacking energy: -97.239 Base-Backbone interact. energy: -0.995 local terms energy: -112.069849 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -293.395405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.395405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.395405 (E_RNA) where: Base-Base interactions energy: -205.524 where: short stacking energy: -90.198 Base-Backbone interact. energy: -0.685 local terms energy: -87.185666 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -235.214580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.214580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.214580 (E_RNA) where: Base-Base interactions energy: -145.812 where: short stacking energy: -76.521 Base-Backbone interact. energy: -0.381 local terms energy: -89.021402 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -127.135273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.135273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.135273 (E_RNA) where: Base-Base interactions energy: -49.359 where: short stacking energy: -46.071 Base-Backbone interact. energy: -0.315 local terms energy: -77.460880 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -10.811 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: 311 Temperature: 1.350000 Total energy: -106.530351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.530351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.530351 (E_RNA) where: Base-Base interactions energy: -34.217 where: short stacking energy: -34.029 Base-Backbone interact. energy: 0.044 local terms energy: -72.358187 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -381.136228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.136228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.136228 (E_RNA) where: Base-Base interactions energy: -261.503 where: short stacking energy: -105.228 Base-Backbone interact. energy: -1.723 local terms energy: -117.909943 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -369.702209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.702209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.702209 (E_RNA) where: Base-Base interactions energy: -255.214 where: short stacking energy: -103.141 Base-Backbone interact. energy: -0.897 local terms energy: -113.591703 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -344.258689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.258689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.258689 (E_RNA) where: Base-Base interactions energy: -224.966 where: short stacking energy: -100.558 Base-Backbone interact. energy: 0.068 local terms energy: -119.361157 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -346.060291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.060291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.060291 (E_RNA) where: Base-Base interactions energy: -244.534 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.600 local terms energy: -100.926416 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -354.071311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.071311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.071311 (E_RNA) where: Base-Base interactions energy: -248.956 where: short stacking energy: -94.370 Base-Backbone interact. energy: -0.195 local terms energy: -104.919940 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -21.280 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -320.775463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.775463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.775463 (E_RNA) where: Base-Base interactions energy: -217.023 where: short stacking energy: -93.662 Base-Backbone interact. energy: -0.177 local terms energy: -103.574707 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -305.326822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.326822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.326822 (E_RNA) where: Base-Base interactions energy: -209.994 where: short stacking energy: -75.289 Base-Backbone interact. energy: -0.256 local terms energy: -95.076226 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -259.473326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.473326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.473326 (E_RNA) where: Base-Base interactions energy: -159.959 where: short stacking energy: -76.862 Base-Backbone interact. energy: -0.223 local terms energy: -99.291087 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -15.409 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -116.595483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.595483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.595483 (E_RNA) where: Base-Base interactions energy: -43.826 where: short stacking energy: -38.360 Base-Backbone interact. energy: -1.535 local terms energy: -71.234588 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -3.797 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -107.090599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.090599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.090599 (E_RNA) where: Base-Base interactions energy: -32.547 where: short stacking energy: -32.515 Base-Backbone interact. energy: -0.639 local terms energy: -73.905307 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: 2.178 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: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -374.221311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.221311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.221311 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -101.520 Base-Backbone interact. energy: 5.533 local terms energy: -118.880433 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -354.792768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.792768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.792768 (E_RNA) where: Base-Base interactions energy: -234.526 where: short stacking energy: -106.380 Base-Backbone interact. energy: -0.033 local terms energy: -120.233850 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -365.366115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.366115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.366115 (E_RNA) where: Base-Base interactions energy: -252.308 where: short stacking energy: -100.429 Base-Backbone interact. energy: -0.050 local terms energy: -113.008369 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -360.054525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.054525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.054525 (E_RNA) where: Base-Base interactions energy: -248.359 where: short stacking energy: -96.742 Base-Backbone interact. energy: -0.553 local terms energy: -111.142751 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -340.912895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.912895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.912895 (E_RNA) where: Base-Base interactions energy: -247.461 where: short stacking energy: -82.625 Base-Backbone interact. energy: -0.563 local terms energy: -92.888739 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -309.414765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.414765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.414765 (E_RNA) where: Base-Base interactions energy: -213.134 where: short stacking energy: -89.355 Base-Backbone interact. energy: -0.419 local terms energy: -95.862216 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -302.763071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.763071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.763071 (E_RNA) where: Base-Base interactions energy: -208.604 where: short stacking energy: -80.970 Base-Backbone interact. energy: -0.143 local terms energy: -94.015392 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -277.591653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.591653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.591653 (E_RNA) where: Base-Base interactions energy: -183.782 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.109 local terms energy: -93.701143 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -158.392482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.392482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.392482 (E_RNA) where: Base-Base interactions energy: -79.595 where: short stacking energy: -46.620 Base-Backbone interact. energy: -0.239 local terms energy: -78.558699 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -9.133 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: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -171.027035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.027035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.027035 (E_RNA) where: Base-Base interactions energy: -88.855 where: short stacking energy: -54.963 Base-Backbone interact. energy: -0.045 local terms energy: -82.126311 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -373.704926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.704926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.704926 (E_RNA) where: Base-Base interactions energy: -256.354 where: short stacking energy: -105.488 Base-Backbone interact. energy: 0.930 local terms energy: -118.281026 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -359.802516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.802516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.802516 (E_RNA) where: Base-Base interactions energy: -236.484 where: short stacking energy: -119.625 Base-Backbone interact. energy: -1.071 local terms energy: -122.247371 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -365.394780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.394780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.394780 (E_RNA) where: Base-Base interactions energy: -252.213 where: short stacking energy: -103.811 Base-Backbone interact. energy: 0.027 local terms energy: -113.208408 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -360.040969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.040969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.040969 (E_RNA) where: Base-Base interactions energy: -255.340 where: short stacking energy: -102.599 Base-Backbone interact. energy: -2.425 local terms energy: -102.275853 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -359.974858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.974858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.974858 (E_RNA) where: Base-Base interactions energy: -249.630 where: short stacking energy: -97.764 Base-Backbone interact. energy: -0.318 local terms energy: -110.026836 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -312.064661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.064661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.064661 (E_RNA) where: Base-Base interactions energy: -207.137 where: short stacking energy: -86.004 Base-Backbone interact. energy: -1.057 local terms energy: -103.870109 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -21.572 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: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -308.475113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.475113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.475113 (E_RNA) where: Base-Base interactions energy: -210.143 where: short stacking energy: -87.344 Base-Backbone interact. energy: -0.033 local terms energy: -98.298156 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -306.741747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.741747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.741747 (E_RNA) where: Base-Base interactions energy: -221.477 where: short stacking energy: -94.606 Base-Backbone interact. energy: -0.158 local terms energy: -85.106476 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -168.584873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.584873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.584873 (E_RNA) where: Base-Base interactions energy: -95.308 where: short stacking energy: -43.886 Base-Backbone interact. energy: -0.142 local terms energy: -73.134663 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: 0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -178.707941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.707941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.707941 (E_RNA) where: Base-Base interactions energy: -114.204 where: short stacking energy: -55.407 Base-Backbone interact. energy: -0.285 local terms energy: -64.218780 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -379.987315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.987315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.987315 (E_RNA) where: Base-Base interactions energy: -258.652 where: short stacking energy: -97.308 Base-Backbone interact. energy: -1.338 local terms energy: -119.997028 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -366.073811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.073811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.073811 (E_RNA) where: Base-Base interactions energy: -260.108 where: short stacking energy: -104.205 Base-Backbone interact. energy: 0.892 local terms energy: -106.856901 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -354.632508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.632508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.632508 (E_RNA) where: Base-Base interactions energy: -244.814 where: short stacking energy: -122.206 Base-Backbone interact. energy: -0.014 local terms energy: -109.804866 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -17.196 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: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -354.627962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.627962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.627962 (E_RNA) where: Base-Base interactions energy: -244.529 where: short stacking energy: -106.973 Base-Backbone interact. energy: 0.013 local terms energy: -110.111668 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -13.360 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -351.672174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.672174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.672174 (E_RNA) where: Base-Base interactions energy: -253.189 where: short stacking energy: -97.578 Base-Backbone interact. energy: -0.239 local terms energy: -98.243740 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -315.664488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.664488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.664488 (E_RNA) where: Base-Base interactions energy: -215.022 where: short stacking energy: -87.566 Base-Backbone interact. energy: -0.213 local terms energy: -100.429839 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -302.773532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.773532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.773532 (E_RNA) where: Base-Base interactions energy: -208.644 where: short stacking energy: -86.672 Base-Backbone interact. energy: -0.490 local terms energy: -93.639041 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -310.463898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.463898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.463898 (E_RNA) where: Base-Base interactions energy: -210.763 where: short stacking energy: -84.701 Base-Backbone interact. energy: -0.236 local terms energy: -99.464415 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -193.649908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.649908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.649908 (E_RNA) where: Base-Base interactions energy: -109.612 where: short stacking energy: -61.166 Base-Backbone interact. energy: 0.114 local terms energy: -84.152155 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -14.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -181.745660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.745660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.745660 (E_RNA) where: Base-Base interactions energy: -111.884 where: short stacking energy: -41.685 Base-Backbone interact. energy: -0.775 local terms energy: -69.086974 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -3.536 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -378.468870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.468870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.468870 (E_RNA) where: Base-Base interactions energy: -260.293 where: short stacking energy: -95.673 Base-Backbone interact. energy: -0.323 local terms energy: -117.853633 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -370.929455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.929455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.929455 (E_RNA) where: Base-Base interactions energy: -256.875 where: short stacking energy: -100.179 Base-Backbone interact. energy: -0.677 local terms energy: -113.377271 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -16.775 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: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -367.034570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.034570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.034570 (E_RNA) where: Base-Base interactions energy: -254.790 where: short stacking energy: -96.892 Base-Backbone interact. energy: -1.357 local terms energy: -110.886687 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -338.155388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.155388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.155388 (E_RNA) where: Base-Base interactions energy: -220.250 where: short stacking energy: -100.157 Base-Backbone interact. energy: -0.580 local terms energy: -117.326066 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -29.898 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: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -346.490357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.490357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.490357 (E_RNA) where: Base-Base interactions energy: -246.762 where: short stacking energy: -100.577 Base-Backbone interact. energy: -0.611 local terms energy: -99.116943 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -15.144 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: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -331.607330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.607330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.607330 (E_RNA) where: Base-Base interactions energy: -225.959 where: short stacking energy: -98.803 Base-Backbone interact. energy: -0.024 local terms energy: -105.624778 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -304.866130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.866130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.866130 (E_RNA) where: Base-Base interactions energy: -202.413 where: short stacking energy: -86.058 Base-Backbone interact. energy: -0.349 local terms energy: -102.104199 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -319.072417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.072417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.072417 (E_RNA) where: Base-Base interactions energy: -216.679 where: short stacking energy: -83.349 Base-Backbone interact. energy: 0.907 local terms energy: -103.299826 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -185.458168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.458168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.458168 (E_RNA) where: Base-Base interactions energy: -105.532 where: short stacking energy: -68.102 Base-Backbone interact. energy: -0.304 local terms energy: -79.621365 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -0.822 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -192.306049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.306049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.306049 (E_RNA) where: Base-Base interactions energy: -127.186 where: short stacking energy: -66.644 Base-Backbone interact. energy: -0.341 local terms energy: -64.778559 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -376.585557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.585557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.585557 (E_RNA) where: Base-Base interactions energy: -260.239 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.758 local terms energy: -115.588919 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -377.109616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.109616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.109616 (E_RNA) where: Base-Base interactions energy: -257.167 where: short stacking energy: -95.919 Base-Backbone interact. energy: -0.427 local terms energy: -119.516181 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -28.711 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: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -360.828404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.828404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.828404 (E_RNA) where: Base-Base interactions energy: -252.128 where: short stacking energy: -93.646 Base-Backbone interact. energy: -0.126 local terms energy: -108.574735 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -17.003 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: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -360.318130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.318130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.318130 (E_RNA) where: Base-Base interactions energy: -246.415 where: short stacking energy: -99.127 Base-Backbone interact. energy: -0.949 local terms energy: -112.954250 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -326.575469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.575469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.575469 (E_RNA) where: Base-Base interactions energy: -214.327 where: short stacking energy: -92.308 Base-Backbone interact. energy: -0.121 local terms energy: -112.127884 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -18.208 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: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -319.032991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.032991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.032991 (E_RNA) where: Base-Base interactions energy: -223.643 where: short stacking energy: -93.446 Base-Backbone interact. energy: -0.116 local terms energy: -95.274921 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -317.707772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.707772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.707772 (E_RNA) where: Base-Base interactions energy: -219.989 where: short stacking energy: -88.482 Base-Backbone interact. energy: -0.589 local terms energy: -97.129478 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -321.600366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.600366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.600366 (E_RNA) where: Base-Base interactions energy: -230.602 where: short stacking energy: -97.724 Base-Backbone interact. energy: -0.063 local terms energy: -90.935281 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -201.316509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.316509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.316509 (E_RNA) where: Base-Base interactions energy: -126.605 where: short stacking energy: -63.315 Base-Backbone interact. energy: 3.841 local terms energy: -78.552339 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -8.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -159.346034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.346034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.346034 (E_RNA) where: Base-Base interactions energy: -85.680 where: short stacking energy: -46.307 Base-Backbone interact. energy: -0.337 local terms energy: -73.329292 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -8.292 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: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -379.285241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.285241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.285241 (E_RNA) where: Base-Base interactions energy: -261.023 where: short stacking energy: -104.916 Base-Backbone interact. energy: -3.485 local terms energy: -114.777276 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -371.676482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.676482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.676482 (E_RNA) where: Base-Base interactions energy: -262.145 where: short stacking energy: -102.179 Base-Backbone interact. energy: -0.339 local terms energy: -109.192908 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -355.738157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.738157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.738157 (E_RNA) where: Base-Base interactions energy: -241.580 where: short stacking energy: -83.364 Base-Backbone interact. energy: -0.604 local terms energy: -113.553997 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -28.176 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: 318 Temperature: 1.050000 Total energy: -357.152929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.152929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.152929 (E_RNA) where: Base-Base interactions energy: -252.202 where: short stacking energy: -102.163 Base-Backbone interact. energy: -0.119 local terms energy: -104.831413 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -346.646888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.646888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.646888 (E_RNA) where: Base-Base interactions energy: -236.836 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.210 local terms energy: -109.600659 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -16.010 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: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -303.380794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.380794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.380794 (E_RNA) where: Base-Base interactions energy: -200.300 where: short stacking energy: -82.352 Base-Backbone interact. energy: 0.143 local terms energy: -103.224166 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -14.855 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: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -314.108166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.108166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.108166 (E_RNA) where: Base-Base interactions energy: -207.523 where: short stacking energy: -90.731 Base-Backbone interact. energy: -0.390 local terms energy: -106.195957 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -296.528330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.528330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.528330 (E_RNA) where: Base-Base interactions energy: -196.764 where: short stacking energy: -79.125 Base-Backbone interact. energy: 2.721 local terms energy: -102.485793 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -213.040469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.040469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.040469 (E_RNA) where: Base-Base interactions energy: -128.169 where: short stacking energy: -60.878 Base-Backbone interact. energy: -0.571 local terms energy: -84.299785 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -12.098 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: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -112.600881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.600881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.600881 (E_RNA) where: Base-Base interactions energy: -44.096 where: short stacking energy: -44.596 Base-Backbone interact. energy: 1.025 local terms energy: -69.529868 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -374.858527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.858527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.858527 (E_RNA) where: Base-Base interactions energy: -259.604 where: short stacking energy: -101.063 Base-Backbone interact. energy: -0.528 local terms energy: -114.726242 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -17.127 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: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -369.340693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.340693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.340693 (E_RNA) where: Base-Base interactions energy: -264.171 where: short stacking energy: -100.593 Base-Backbone interact. energy: 1.261 local terms energy: -106.431172 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -11.863 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: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -351.429551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.429551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.429551 (E_RNA) where: Base-Base interactions energy: -249.210 where: short stacking energy: -90.851 Base-Backbone interact. energy: 1.493 local terms energy: -103.711847 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -23.431 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: 319 Temperature: 1.050000 Total energy: -357.901275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.901275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.901275 (E_RNA) where: Base-Base interactions energy: -248.240 where: short stacking energy: -100.239 Base-Backbone interact. energy: 1.478 local terms energy: -111.138895 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -326.670549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.670549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.670549 (E_RNA) where: Base-Base interactions energy: -227.204 where: short stacking energy: -94.264 Base-Backbone interact. energy: 1.947 local terms energy: -101.413337 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -318.565125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.565125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.565125 (E_RNA) where: Base-Base interactions energy: -210.034 where: short stacking energy: -94.519 Base-Backbone interact. energy: -0.261 local terms energy: -108.269626 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -309.293626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.293626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.293626 (E_RNA) where: Base-Base interactions energy: -218.153 where: short stacking energy: -100.652 Base-Backbone interact. energy: 0.083 local terms energy: -91.224101 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -313.354606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.354606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.354606 (E_RNA) where: Base-Base interactions energy: -227.348 where: short stacking energy: -98.134 Base-Backbone interact. energy: -0.899 local terms energy: -85.107049 where: bonds (distance) C4'-P energy: -8.945 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -184.494727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.494727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.494727 (E_RNA) where: Base-Base interactions energy: -115.486 where: short stacking energy: -63.917 Base-Backbone interact. energy: -0.061 local terms energy: -68.947337 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -10.098 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: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -108.410550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.410550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.410550 (E_RNA) where: Base-Base interactions energy: -48.074 where: short stacking energy: -33.119 Base-Backbone interact. energy: 2.347 local terms energy: -62.683866 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -11.549 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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -374.647922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.647922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.647922 (E_RNA) where: Base-Base interactions energy: -261.759 where: short stacking energy: -98.689 Base-Backbone interact. energy: -0.444 local terms energy: -112.444493 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -369.832182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.832182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.832182 (E_RNA) where: Base-Base interactions energy: -260.266 where: short stacking energy: -95.129 Base-Backbone interact. energy: -0.439 local terms energy: -109.127607 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -360.461113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.461113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.461113 (E_RNA) where: Base-Base interactions energy: -245.838 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.898 local terms energy: -113.724692 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -346.383688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.383688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.383688 (E_RNA) where: Base-Base interactions energy: -236.625 where: short stacking energy: -94.631 Base-Backbone interact. energy: -0.324 local terms energy: -109.434530 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -325.115646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.115646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.115646 (E_RNA) where: Base-Base interactions energy: -222.453 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.062 local terms energy: -102.600828 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -16.595 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: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -323.570039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.570039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.570039 (E_RNA) where: Base-Base interactions energy: -224.308 where: short stacking energy: -98.323 Base-Backbone interact. energy: -0.004 local terms energy: -99.257833 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -26.681 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: 320 Temperature: 1.200000 Total energy: -316.708905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.708905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.708905 (E_RNA) where: Base-Base interactions energy: -223.395 where: short stacking energy: -87.753 Base-Backbone interact. energy: -0.311 local terms energy: -93.003108 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -310.009865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.009865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.009865 (E_RNA) where: Base-Base interactions energy: -215.663 where: short stacking energy: -90.891 Base-Backbone interact. energy: -0.213 local terms energy: -94.133990 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -21.917 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: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -163.565227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.565227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.565227 (E_RNA) where: Base-Base interactions energy: -85.411 where: short stacking energy: -38.378 Base-Backbone interact. energy: -1.596 local terms energy: -76.558509 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -6.053 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: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -126.730265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.730265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.730265 (E_RNA) where: Base-Base interactions energy: -56.210 where: short stacking energy: -48.134 Base-Backbone interact. energy: -0.353 local terms energy: -70.167116 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -9.716 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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -381.223956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.223956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.223956 (E_RNA) where: Base-Base interactions energy: -265.270 where: short stacking energy: -105.398 Base-Backbone interact. energy: -1.008 local terms energy: -114.945912 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -369.207062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.207062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.207062 (E_RNA) where: Base-Base interactions energy: -262.677 where: short stacking energy: -100.681 Base-Backbone interact. energy: 4.193 local terms energy: -110.722271 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -28.232 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -362.598988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.598988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.598988 (E_RNA) where: Base-Base interactions energy: -241.445 where: short stacking energy: -95.374 Base-Backbone interact. energy: -1.230 local terms energy: -119.923676 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -355.148080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.148080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.148080 (E_RNA) where: Base-Base interactions energy: -248.642 where: short stacking energy: -95.737 Base-Backbone interact. energy: -0.097 local terms energy: -106.409243 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -314.358484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.358484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.358484 (E_RNA) where: Base-Base interactions energy: -217.181 where: short stacking energy: -93.297 Base-Backbone interact. energy: -0.206 local terms energy: -96.971390 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -19.594 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: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -315.316268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.316268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.316268 (E_RNA) where: Base-Base interactions energy: -213.145 where: short stacking energy: -92.438 Base-Backbone interact. energy: 0.185 local terms energy: -102.356492 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -330.860721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.860721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.860721 (E_RNA) where: Base-Base interactions energy: -231.643 where: short stacking energy: -97.118 Base-Backbone interact. energy: -0.429 local terms energy: -98.788757 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -15.604 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: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -281.593853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.593853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.593853 (E_RNA) where: Base-Base interactions energy: -191.954 where: short stacking energy: -94.377 Base-Backbone interact. energy: -0.326 local terms energy: -89.313642 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -13.896 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -178.052230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.052230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.052230 (E_RNA) where: Base-Base interactions energy: -96.816 where: short stacking energy: -47.294 Base-Backbone interact. energy: -0.502 local terms energy: -80.734216 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -2.812 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: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -118.099335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.099335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.099335 (E_RNA) where: Base-Base interactions energy: -40.812 where: short stacking energy: -33.570 Base-Backbone interact. energy: 0.028 local terms energy: -77.316129 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -4.539 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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -379.949347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.949347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.949347 (E_RNA) where: Base-Base interactions energy: -271.958 where: short stacking energy: -96.494 Base-Backbone interact. energy: -0.181 local terms energy: -107.810208 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -21.586 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: 322 Temperature: 0.950000 Total energy: -372.497784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.497784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.497784 (E_RNA) where: Base-Base interactions energy: -256.792 where: short stacking energy: -98.672 Base-Backbone interact. energy: -1.218 local terms energy: -114.487922 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -29.841 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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -367.110330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.110330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.110330 (E_RNA) where: Base-Base interactions energy: -251.403 where: short stacking energy: -94.516 Base-Backbone interact. energy: -0.397 local terms energy: -115.310277 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -347.193084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.193084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.193084 (E_RNA) where: Base-Base interactions energy: -245.030 where: short stacking energy: -98.641 Base-Backbone interact. energy: 0.341 local terms energy: -102.503549 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -323.559142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.559142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.559142 (E_RNA) where: Base-Base interactions energy: -215.066 where: short stacking energy: -100.572 Base-Backbone interact. energy: -0.390 local terms energy: -108.102857 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -317.756920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.756920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.756920 (E_RNA) where: Base-Base interactions energy: -223.522 where: short stacking energy: -100.475 Base-Backbone interact. energy: -0.046 local terms energy: -94.189465 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -335.609528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.609528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.609528 (E_RNA) where: Base-Base interactions energy: -239.195 where: short stacking energy: -83.675 Base-Backbone interact. energy: -0.699 local terms energy: -95.715379 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -19.306 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: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -235.982736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.982736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.982736 (E_RNA) where: Base-Base interactions energy: -153.971 where: short stacking energy: -64.492 Base-Backbone interact. energy: 0.642 local terms energy: -82.653469 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -174.992883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.992883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.992883 (E_RNA) where: Base-Base interactions energy: -108.741 where: short stacking energy: -48.021 Base-Backbone interact. energy: -0.379 local terms energy: -65.873623 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -2.406 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -118.701632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.701632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.701632 (E_RNA) where: Base-Base interactions energy: -44.440 where: short stacking energy: -41.547 Base-Backbone interact. energy: -0.346 local terms energy: -73.916397 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -381.914622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.914622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.914622 (E_RNA) where: Base-Base interactions energy: -261.336 where: short stacking energy: -106.555 Base-Backbone interact. energy: -0.971 local terms energy: -119.607619 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -375.544794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.544794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.544794 (E_RNA) where: Base-Base interactions energy: -249.061 where: short stacking energy: -95.718 Base-Backbone interact. energy: -0.748 local terms energy: -125.735755 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -18.060 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: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -370.678345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.678345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.678345 (E_RNA) where: Base-Base interactions energy: -253.725 where: short stacking energy: -99.022 Base-Backbone interact. energy: -0.549 local terms energy: -116.404307 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -339.421380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.421380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.421380 (E_RNA) where: Base-Base interactions energy: -227.698 where: short stacking energy: -102.126 Base-Backbone interact. energy: -0.128 local terms energy: -111.594539 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -14.021 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: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -344.651229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.651229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.651229 (E_RNA) where: Base-Base interactions energy: -242.520 where: short stacking energy: -93.761 Base-Backbone interact. energy: -0.264 local terms energy: -101.867282 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -23.944 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: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -339.273614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.273614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.273614 (E_RNA) where: Base-Base interactions energy: -243.326 where: short stacking energy: -79.941 Base-Backbone interact. energy: -0.970 local terms energy: -94.977672 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -302.702136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.702136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.702136 (E_RNA) where: Base-Base interactions energy: -203.656 where: short stacking energy: -94.201 Base-Backbone interact. energy: 0.040 local terms energy: -99.087041 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -180.538420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.538420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.538420 (E_RNA) where: Base-Base interactions energy: -105.909 where: short stacking energy: -49.675 Base-Backbone interact. energy: -1.084 local terms energy: -73.545140 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -122.618602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.618602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.618602 (E_RNA) where: Base-Base interactions energy: -54.865 where: short stacking energy: -40.083 Base-Backbone interact. energy: -0.310 local terms energy: -67.443431 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -2.894 tors. eta vs tors. theta energy: -0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -116.270872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.270872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.270872 (E_RNA) where: Base-Base interactions energy: -45.367 where: short stacking energy: -35.854 Base-Backbone interact. energy: -0.095 local terms energy: -70.808346 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: 2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -377.470882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.470882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.470882 (E_RNA) where: Base-Base interactions energy: -267.316 where: short stacking energy: -103.930 Base-Backbone interact. energy: -0.291 local terms energy: -109.863667 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -16.564 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -373.139400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.139400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.139400 (E_RNA) where: Base-Base interactions energy: -259.220 where: short stacking energy: -99.151 Base-Backbone interact. energy: -0.155 local terms energy: -113.764515 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -345.440838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.440838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.440838 (E_RNA) where: Base-Base interactions energy: -231.317 where: short stacking energy: -106.596 Base-Backbone interact. energy: -0.104 local terms energy: -114.020136 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -354.609522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.609522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.609522 (E_RNA) where: Base-Base interactions energy: -238.233 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.925 local terms energy: -115.450862 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -349.387859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.387859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.387859 (E_RNA) where: Base-Base interactions energy: -243.445 where: short stacking energy: -85.502 Base-Backbone interact. energy: -0.767 local terms energy: -105.175680 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -17.551 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: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -341.676690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.676690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.676690 (E_RNA) where: Base-Base interactions energy: -243.699 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.029 local terms energy: -97.948482 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -317.722798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.722798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.722798 (E_RNA) where: Base-Base interactions energy: -222.710 where: short stacking energy: -88.778 Base-Backbone interact. energy: -0.160 local terms energy: -94.852252 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -216.988990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.988990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.988990 (E_RNA) where: Base-Base interactions energy: -141.578 where: short stacking energy: -53.494 Base-Backbone interact. energy: -0.142 local terms energy: -75.268241 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -4.228 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: 324 Temperature: 1.300000 Total energy: -122.926151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.926151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.926151 (E_RNA) where: Base-Base interactions energy: -53.075 where: short stacking energy: -46.322 Base-Backbone interact. energy: -0.061 local terms energy: -69.789850 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -3.741 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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -104.445914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.445914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.445914 (E_RNA) where: Base-Base interactions energy: -33.112 where: short stacking energy: -33.112 Base-Backbone interact. energy: -0.174 local terms energy: -71.160522 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -385.838624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.838624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.838624 (E_RNA) where: Base-Base interactions energy: -262.833 where: short stacking energy: -99.759 Base-Backbone interact. energy: -0.858 local terms energy: -122.147871 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -28.803 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: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -352.068334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.068334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.068334 (E_RNA) where: Base-Base interactions energy: -225.823 where: short stacking energy: -105.494 Base-Backbone interact. energy: -0.357 local terms energy: -125.888094 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -375.828969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.828969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.828969 (E_RNA) where: Base-Base interactions energy: -261.776 where: short stacking energy: -109.121 Base-Backbone interact. energy: -0.966 local terms energy: -113.087117 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -29.168 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -348.583912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.583912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.583912 (E_RNA) where: Base-Base interactions energy: -243.896 where: short stacking energy: -95.728 Base-Backbone interact. energy: -0.360 local terms energy: -104.328652 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -354.699792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.699792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.699792 (E_RNA) where: Base-Base interactions energy: -250.170 where: short stacking energy: -89.410 Base-Backbone interact. energy: -0.991 local terms energy: -103.538611 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -328.956185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.956185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.956185 (E_RNA) where: Base-Base interactions energy: -224.881 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.731 local terms energy: -103.343842 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -336.357250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.357250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.357250 (E_RNA) where: Base-Base interactions energy: -245.060 where: short stacking energy: -98.134 Base-Backbone interact. energy: 0.896 local terms energy: -92.193662 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -194.458903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.458903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.458903 (E_RNA) where: Base-Base interactions energy: -126.329 where: short stacking energy: -43.650 Base-Backbone interact. energy: 0.048 local terms energy: -68.177566 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: 4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -146.621809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.621809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.621809 (E_RNA) where: Base-Base interactions energy: -71.780 where: short stacking energy: -44.539 Base-Backbone interact. energy: -0.084 local terms energy: -74.758659 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -1.181 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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -115.147083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.147083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.147083 (E_RNA) where: Base-Base interactions energy: -57.387 where: short stacking energy: -41.476 Base-Backbone interact. energy: -0.037 local terms energy: -57.723093 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -8.638 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: 1.948 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: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -351.167738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.167738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.167738 (E_RNA) where: Base-Base interactions energy: -229.937 where: short stacking energy: -104.270 Base-Backbone interact. energy: -0.805 local terms energy: -120.425410 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -360.102182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.102182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.102182 (E_RNA) where: Base-Base interactions energy: -257.305 where: short stacking energy: -97.838 Base-Backbone interact. energy: -0.251 local terms energy: -102.546887 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -357.867257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.867257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.867257 (E_RNA) where: Base-Base interactions energy: -250.308 where: short stacking energy: -91.008 Base-Backbone interact. energy: -0.492 local terms energy: -107.067834 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -361.451179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.451179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.451179 (E_RNA) where: Base-Base interactions energy: -249.743 where: short stacking energy: -96.782 Base-Backbone interact. energy: -1.168 local terms energy: -110.540314 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -16.077 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: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -347.522075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.522075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.522075 (E_RNA) where: Base-Base interactions energy: -239.252 where: short stacking energy: -87.423 Base-Backbone interact. energy: -1.357 local terms energy: -106.913191 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -313.420884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.420884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.420884 (E_RNA) where: Base-Base interactions energy: -211.113 where: short stacking energy: -89.840 Base-Backbone interact. energy: -0.037 local terms energy: -102.271129 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -332.304408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.304408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.304408 (E_RNA) where: Base-Base interactions energy: -235.048 where: short stacking energy: -90.206 Base-Backbone interact. energy: -0.123 local terms energy: -97.132571 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -185.737752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.737752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.737752 (E_RNA) where: Base-Base interactions energy: -105.589 where: short stacking energy: -57.369 Base-Backbone interact. energy: -0.932 local terms energy: -79.216068 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -115.072491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.072491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.072491 (E_RNA) where: Base-Base interactions energy: -49.340 where: short stacking energy: -40.430 Base-Backbone interact. energy: -0.285 local terms energy: -65.447851 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: 1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -151.935369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.935369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.935369 (E_RNA) where: Base-Base interactions energy: -72.656 where: short stacking energy: -38.362 Base-Backbone interact. energy: -0.409 local terms energy: -78.870407 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -361.841459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.841459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.841459 (E_RNA) where: Base-Base interactions energy: -243.668 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.500 local terms energy: -117.673059 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -379.037645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.037645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.037645 (E_RNA) where: Base-Base interactions energy: -262.587 where: short stacking energy: -100.580 Base-Backbone interact. energy: -1.592 local terms energy: -114.858206 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -356.507616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.507616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.507616 (E_RNA) where: Base-Base interactions energy: -247.598 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.274 local terms energy: -108.635745 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -351.620300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.620300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.620300 (E_RNA) where: Base-Base interactions energy: -249.493 where: short stacking energy: -110.365 Base-Backbone interact. energy: 0.762 local terms energy: -102.888881 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -13.454 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: 327 Temperature: 1.100000 Total energy: -347.783385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.783385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.783385 (E_RNA) where: Base-Base interactions energy: -240.233 where: short stacking energy: -86.323 Base-Backbone interact. energy: -0.264 local terms energy: -107.286038 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -332.336139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.336139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.336139 (E_RNA) where: Base-Base interactions energy: -210.448 where: short stacking energy: -96.995 Base-Backbone interact. energy: -0.038 local terms energy: -121.850048 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -30.002 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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -303.685115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.685115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.685115 (E_RNA) where: Base-Base interactions energy: -205.406 where: short stacking energy: -80.241 Base-Backbone interact. energy: -0.294 local terms energy: -97.985547 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -190.380083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.380083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.380083 (E_RNA) where: Base-Base interactions energy: -116.597 where: short stacking energy: -69.310 Base-Backbone interact. energy: -0.914 local terms energy: -72.869406 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -118.522374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.522374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.522374 (E_RNA) where: Base-Base interactions energy: -54.222 where: short stacking energy: -43.395 Base-Backbone interact. energy: 1.150 local terms energy: -65.450929 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: 1.397 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: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -163.558710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.558710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.558710 (E_RNA) where: Base-Base interactions energy: -95.689 where: short stacking energy: -44.552 Base-Backbone interact. energy: 0.474 local terms energy: -68.344338 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -10.781 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -373.587370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.587370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.587370 (E_RNA) where: Base-Base interactions energy: -263.570 where: short stacking energy: -89.497 Base-Backbone interact. energy: -0.569 local terms energy: -109.448437 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -14.019 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: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -348.766807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.766807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.766807 (E_RNA) where: Base-Base interactions energy: -240.677 where: short stacking energy: -105.034 Base-Backbone interact. energy: -0.015 local terms energy: -108.074526 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -356.623382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.623382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.623382 (E_RNA) where: Base-Base interactions energy: -245.512 where: short stacking energy: -92.576 Base-Backbone interact. energy: -0.419 local terms energy: -110.692379 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -12.025 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: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -343.528823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.528823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.528823 (E_RNA) where: Base-Base interactions energy: -245.673 where: short stacking energy: -87.135 Base-Backbone interact. energy: -0.311 local terms energy: -97.544622 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -359.268298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.268298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.268298 (E_RNA) where: Base-Base interactions energy: -250.208 where: short stacking energy: -93.267 Base-Backbone interact. energy: 0.632 local terms energy: -109.692350 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -28.786 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: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -324.285785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.285785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.285785 (E_RNA) where: Base-Base interactions energy: -220.631 where: short stacking energy: -106.495 Base-Backbone interact. energy: -0.108 local terms energy: -103.547327 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -311.717252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.717252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.717252 (E_RNA) where: Base-Base interactions energy: -210.109 where: short stacking energy: -84.136 Base-Backbone interact. energy: 0.803 local terms energy: -102.410786 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -184.724527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.724527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.724527 (E_RNA) where: Base-Base interactions energy: -112.430 where: short stacking energy: -55.628 Base-Backbone interact. energy: -0.243 local terms energy: -72.051030 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -210.162566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.162566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.162566 (E_RNA) where: Base-Base interactions energy: -137.521 where: short stacking energy: -71.850 Base-Backbone interact. energy: -0.323 local terms energy: -72.319099 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -118.426662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.426662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.426662 (E_RNA) where: Base-Base interactions energy: -35.217 where: short stacking energy: -35.217 Base-Backbone interact. energy: -0.314 local terms energy: -82.896256 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -388.894455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.894455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.894455 (E_RNA) where: Base-Base interactions energy: -273.478 where: short stacking energy: -108.405 Base-Backbone interact. energy: -0.661 local terms energy: -114.755990 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -361.312152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.312152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.312152 (E_RNA) where: Base-Base interactions energy: -250.744 where: short stacking energy: -97.465 Base-Backbone interact. energy: -0.280 local terms energy: -110.288599 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -16.319 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -341.031522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.031522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.031522 (E_RNA) where: Base-Base interactions energy: -233.932 where: short stacking energy: -106.952 Base-Backbone interact. energy: -1.745 local terms energy: -105.354116 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -28.443 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: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -364.432401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.432401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.432401 (E_RNA) where: Base-Base interactions energy: -249.869 where: short stacking energy: -92.542 Base-Backbone interact. energy: -0.879 local terms energy: -113.684909 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -16.252 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: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -340.225952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.225952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.225952 (E_RNA) where: Base-Base interactions energy: -242.287 where: short stacking energy: -94.816 Base-Backbone interact. energy: -0.295 local terms energy: -97.644552 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -14.360 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: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -327.636038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.636038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.636038 (E_RNA) where: Base-Base interactions energy: -224.675 where: short stacking energy: -109.212 Base-Backbone interact. energy: -0.535 local terms energy: -102.425780 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -281.577300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.577300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.577300 (E_RNA) where: Base-Base interactions energy: -190.337 where: short stacking energy: -82.772 Base-Backbone interact. energy: -0.522 local terms energy: -90.717853 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -213.315974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.315974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.315974 (E_RNA) where: Base-Base interactions energy: -125.644 where: short stacking energy: -66.428 Base-Backbone interact. energy: -0.576 local terms energy: -87.095941 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -170.701168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.701168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.701168 (E_RNA) where: Base-Base interactions energy: -94.171 where: short stacking energy: -57.181 Base-Backbone interact. energy: -0.593 local terms energy: -75.936967 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -120.370838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.370838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.370838 (E_RNA) where: Base-Base interactions energy: -38.689 where: short stacking energy: -37.002 Base-Backbone interact. energy: -0.123 local terms energy: -81.558491 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -383.373926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.373926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.373926 (E_RNA) where: Base-Base interactions energy: -263.820 where: short stacking energy: -100.672 Base-Backbone interact. energy: -1.405 local terms energy: -118.148919 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -30.273 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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -356.884985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.884985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.884985 (E_RNA) where: Base-Base interactions energy: -243.864 where: short stacking energy: -101.903 Base-Backbone interact. energy: -0.255 local terms energy: -112.765814 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -27.854 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -364.294028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.294028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.294028 (E_RNA) where: Base-Base interactions energy: -248.440 where: short stacking energy: -83.176 Base-Backbone interact. energy: -1.370 local terms energy: -114.484274 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -344.355275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.355275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355275 (E_RNA) where: Base-Base interactions energy: -230.983 where: short stacking energy: -104.474 Base-Backbone interact. energy: -0.231 local terms energy: -113.141256 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -18.367 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: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -334.000306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.000306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.000306 (E_RNA) where: Base-Base interactions energy: -223.721 where: short stacking energy: -93.076 Base-Backbone interact. energy: -1.327 local terms energy: -108.952273 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -18.705 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: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -317.047358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.047358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.047358 (E_RNA) where: Base-Base interactions energy: -208.809 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.024 local terms energy: -108.214673 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -321.691933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.691933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.691933 (E_RNA) where: Base-Base interactions energy: -228.533 where: short stacking energy: -82.514 Base-Backbone interact. energy: -0.146 local terms energy: -93.012598 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -207.808562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.808562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.808562 (E_RNA) where: Base-Base interactions energy: -116.714 where: short stacking energy: -53.509 Base-Backbone interact. energy: -0.204 local terms energy: -90.890137 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -12.758 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: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -126.571401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.571401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.571401 (E_RNA) where: Base-Base interactions energy: -56.817 where: short stacking energy: -45.874 Base-Backbone interact. energy: 0.389 local terms energy: -70.143491 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -106.346885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.346885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.346885 (E_RNA) where: Base-Base interactions energy: -44.147 where: short stacking energy: -40.271 Base-Backbone interact. energy: -0.249 local terms energy: -61.950278 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -8.888 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: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -377.725490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.725490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.725490 (E_RNA) where: Base-Base interactions energy: -264.127 where: short stacking energy: -101.054 Base-Backbone interact. energy: -0.436 local terms energy: -113.162221 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -14.376 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: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -364.415197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.415197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.415197 (E_RNA) where: Base-Base interactions energy: -247.912 where: short stacking energy: -103.679 Base-Backbone interact. energy: 0.508 local terms energy: -117.011178 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -372.478851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.478851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.478851 (E_RNA) where: Base-Base interactions energy: -251.857 where: short stacking energy: -94.473 Base-Backbone interact. energy: -1.684 local terms energy: -118.938513 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -344.903934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.903934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.903934 (E_RNA) where: Base-Base interactions energy: -239.828 where: short stacking energy: -107.994 Base-Backbone interact. energy: 0.238 local terms energy: -105.314351 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -345.208933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.208933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.208933 (E_RNA) where: Base-Base interactions energy: -242.297 where: short stacking energy: -100.876 Base-Backbone interact. energy: -0.814 local terms energy: -102.097302 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -317.632669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.632669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.632669 (E_RNA) where: Base-Base interactions energy: -210.224 where: short stacking energy: -77.188 Base-Backbone interact. energy: -0.301 local terms energy: -107.107332 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -305.220304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.220304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.220304 (E_RNA) where: Base-Base interactions energy: -198.645 where: short stacking energy: -76.788 Base-Backbone interact. energy: -0.146 local terms energy: -106.429405 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -181.275810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.275810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.275810 (E_RNA) where: Base-Base interactions energy: -109.995 where: short stacking energy: -62.513 Base-Backbone interact. energy: 1.210 local terms energy: -72.491270 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -119.553423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.553423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.553423 (E_RNA) where: Base-Base interactions energy: -50.355 where: short stacking energy: -48.670 Base-Backbone interact. energy: -0.058 local terms energy: -69.140294 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -9.640 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -129.986517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.986517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.986517 (E_RNA) where: Base-Base interactions energy: -67.204 where: short stacking energy: -38.571 Base-Backbone interact. energy: -0.698 local terms energy: -62.084426 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -3.527 tors. eta vs tors. theta energy: -1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -381.134767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.134767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.134767 (E_RNA) where: Base-Base interactions energy: -256.733 where: short stacking energy: -100.666 Base-Backbone interact. energy: -0.818 local terms energy: -123.583898 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -362.850859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.850859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.850859 (E_RNA) where: Base-Base interactions energy: -248.210 where: short stacking energy: -98.897 Base-Backbone interact. energy: -0.525 local terms energy: -114.115815 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -363.745980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.745980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.745980 (E_RNA) where: Base-Base interactions energy: -257.481 where: short stacking energy: -100.849 Base-Backbone interact. energy: -0.959 local terms energy: -105.306615 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -14.558 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: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -341.749378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.749378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.749378 (E_RNA) where: Base-Base interactions energy: -230.166 where: short stacking energy: -106.613 Base-Backbone interact. energy: 0.146 local terms energy: -111.729416 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -319.139036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.139036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.139036 (E_RNA) where: Base-Base interactions energy: -218.177 where: short stacking energy: -85.233 Base-Backbone interact. energy: -1.806 local terms energy: -99.156257 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -268.648028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.648028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.648028 (E_RNA) where: Base-Base interactions energy: -187.497 where: short stacking energy: -86.642 Base-Backbone interact. energy: -0.216 local terms energy: -80.934844 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -310.050072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.050072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.050072 (E_RNA) where: Base-Base interactions energy: -216.034 where: short stacking energy: -100.756 Base-Backbone interact. energy: 0.018 local terms energy: -94.033527 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -32.030 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: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -189.981339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.981339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.981339 (E_RNA) where: Base-Base interactions energy: -109.499 where: short stacking energy: -69.774 Base-Backbone interact. energy: -0.086 local terms energy: -80.396379 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -154.737652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.737652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.737652 (E_RNA) where: Base-Base interactions energy: -87.037 where: short stacking energy: -53.009 Base-Backbone interact. energy: 1.444 local terms energy: -69.144770 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -116.750355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.750355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.750355 (E_RNA) where: Base-Base interactions energy: -43.146 where: short stacking energy: -38.920 Base-Backbone interact. energy: 3.312 local terms energy: -76.915597 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -382.677260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.677260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.677260 (E_RNA) where: Base-Base interactions energy: -268.994 where: short stacking energy: -103.671 Base-Backbone interact. energy: -2.085 local terms energy: -111.598419 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -17.245 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: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -365.168405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.168405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.168405 (E_RNA) where: Base-Base interactions energy: -250.999 where: short stacking energy: -97.988 Base-Backbone interact. energy: 0.664 local terms energy: -114.834185 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -350.914083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.914083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.914083 (E_RNA) where: Base-Base interactions energy: -239.559 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.101 local terms energy: -111.254056 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -338.409954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.409954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.409954 (E_RNA) where: Base-Base interactions energy: -223.627 where: short stacking energy: -106.104 Base-Backbone interact. energy: -0.554 local terms energy: -114.228874 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -29.769 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: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -345.715220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.715220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.715220 (E_RNA) where: Base-Base interactions energy: -246.600 where: short stacking energy: -95.551 Base-Backbone interact. energy: 0.478 local terms energy: -99.593028 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -19.149 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: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -305.070840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.070840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.070840 (E_RNA) where: Base-Base interactions energy: -198.316 where: short stacking energy: -88.793 Base-Backbone interact. energy: -0.046 local terms energy: -106.709215 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -13.350 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: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -288.930899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.930899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.930899 (E_RNA) where: Base-Base interactions energy: -202.439 where: short stacking energy: -85.473 Base-Backbone interact. energy: 0.432 local terms energy: -86.924006 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -192.215770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.215770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.215770 (E_RNA) where: Base-Base interactions energy: -111.196 where: short stacking energy: -62.928 Base-Backbone interact. energy: -0.456 local terms energy: -80.563687 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -158.520925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.520925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.520925 (E_RNA) where: Base-Base interactions energy: -77.626 where: short stacking energy: -44.336 Base-Backbone interact. energy: -0.200 local terms energy: -80.695304 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -122.610351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.610351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.610351 (E_RNA) where: Base-Base interactions energy: -47.151 where: short stacking energy: -40.274 Base-Backbone interact. energy: 0.637 local terms energy: -76.096946 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -377.148034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.148034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.148034 (E_RNA) where: Base-Base interactions energy: -257.135 where: short stacking energy: -100.577 Base-Backbone interact. energy: -0.103 local terms energy: -119.910178 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -373.854338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.854338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.854338 (E_RNA) where: Base-Base interactions energy: -248.044 where: short stacking energy: -98.915 Base-Backbone interact. energy: -0.421 local terms energy: -125.389191 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -351.527754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.527754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.527754 (E_RNA) where: Base-Base interactions energy: -235.126 where: short stacking energy: -102.091 Base-Backbone interact. energy: -0.314 local terms energy: -116.087920 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -340.150720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.150720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.150720 (E_RNA) where: Base-Base interactions energy: -238.896 where: short stacking energy: -99.396 Base-Backbone interact. energy: -0.031 local terms energy: -101.223438 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -345.235764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.235764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.235764 (E_RNA) where: Base-Base interactions energy: -236.584 where: short stacking energy: -85.820 Base-Backbone interact. energy: 0.752 local terms energy: -109.404184 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -314.417691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.417691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.417691 (E_RNA) where: Base-Base interactions energy: -211.788 where: short stacking energy: -94.526 Base-Backbone interact. energy: -0.270 local terms energy: -102.359905 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -24.071 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: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -277.289098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.289098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.289098 (E_RNA) where: Base-Base interactions energy: -173.817 where: short stacking energy: -78.438 Base-Backbone interact. energy: -0.533 local terms energy: -102.939962 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -180.877881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.877881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.877881 (E_RNA) where: Base-Base interactions energy: -103.912 where: short stacking energy: -69.217 Base-Backbone interact. energy: 0.025 local terms energy: -76.990191 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -10.561 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: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -142.430856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.430856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.430856 (E_RNA) where: Base-Base interactions energy: -70.349 where: short stacking energy: -40.154 Base-Backbone interact. energy: -0.097 local terms energy: -71.984715 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: 3.323 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: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -120.717530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.717530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.717530 (E_RNA) where: Base-Base interactions energy: -58.767 where: short stacking energy: -51.152 Base-Backbone interact. energy: -0.156 local terms energy: -61.794370 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -7.232 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -379.526120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.526120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.526120 (E_RNA) where: Base-Base interactions energy: -259.580 where: short stacking energy: -102.206 Base-Backbone interact. energy: -1.209 local terms energy: -118.736796 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -350.846045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.846045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.846045 (E_RNA) where: Base-Base interactions energy: -230.457 where: short stacking energy: -109.575 Base-Backbone interact. energy: -0.735 local terms energy: -119.654180 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -31.025 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -367.477309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.477309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.477309 (E_RNA) where: Base-Base interactions energy: -257.109 where: short stacking energy: -97.321 Base-Backbone interact. energy: -0.422 local terms energy: -109.946250 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -353.981071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.981071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.981071 (E_RNA) where: Base-Base interactions energy: -246.806 where: short stacking energy: -97.605 Base-Backbone interact. energy: 0.139 local terms energy: -107.314925 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -32.184 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: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -328.868663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.868663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.868663 (E_RNA) where: Base-Base interactions energy: -218.512 where: short stacking energy: -93.275 Base-Backbone interact. energy: -0.277 local terms energy: -110.079348 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -27.716 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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -316.218806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.218806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.218806 (E_RNA) where: Base-Base interactions energy: -206.936 where: short stacking energy: -89.911 Base-Backbone interact. energy: 0.029 local terms energy: -109.311969 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -22.466 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -294.959879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.959879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.959879 (E_RNA) where: Base-Base interactions energy: -201.204 where: short stacking energy: -90.914 Base-Backbone interact. energy: -0.663 local terms energy: -93.092245 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -24.116 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -179.012833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.012833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.012833 (E_RNA) where: Base-Base interactions energy: -105.871 where: short stacking energy: -53.098 Base-Backbone interact. energy: -0.731 local terms energy: -72.410728 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -121.779186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.779186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.779186 (E_RNA) where: Base-Base interactions energy: -46.225 where: short stacking energy: -38.125 Base-Backbone interact. energy: -0.666 local terms energy: -74.888218 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -103.240095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.240095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.240095 (E_RNA) where: Base-Base interactions energy: -31.943 where: short stacking energy: -30.862 Base-Backbone interact. energy: 0.091 local terms energy: -71.387348 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: 1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -363.656032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.656032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.656032 (E_RNA) where: Base-Base interactions energy: -250.955 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.466 local terms energy: -112.235348 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -365.760716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.760716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.760716 (E_RNA) where: Base-Base interactions energy: -246.724 where: short stacking energy: -99.388 Base-Backbone interact. energy: -0.369 local terms energy: -118.667208 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -27.965 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: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -357.261908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.261908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.261908 (E_RNA) where: Base-Base interactions energy: -247.911 where: short stacking energy: -89.933 Base-Backbone interact. energy: -0.341 local terms energy: -109.010594 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -18.407 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: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -359.230811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.230811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.230811 (E_RNA) where: Base-Base interactions energy: -249.331 where: short stacking energy: -96.828 Base-Backbone interact. energy: -0.670 local terms energy: -109.230478 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -340.861247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.861247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.861247 (E_RNA) where: Base-Base interactions energy: -234.395 where: short stacking energy: -90.970 Base-Backbone interact. energy: -0.123 local terms energy: -106.343300 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -316.857587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.857587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.857587 (E_RNA) where: Base-Base interactions energy: -218.785 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.036 local terms energy: -98.036181 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -302.776328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.776328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.776328 (E_RNA) where: Base-Base interactions energy: -208.424 where: short stacking energy: -82.632 Base-Backbone interact. energy: -0.441 local terms energy: -93.911737 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -171.743204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.743204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.743204 (E_RNA) where: Base-Base interactions energy: -102.714 where: short stacking energy: -55.240 Base-Backbone interact. energy: 0.406 local terms energy: -69.435187 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -140.594556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.594556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.594556 (E_RNA) where: Base-Base interactions energy: -51.555 where: short stacking energy: -42.208 Base-Backbone interact. energy: -0.625 local terms energy: -88.414394 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -123.506863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.506863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.506863 (E_RNA) where: Base-Base interactions energy: -69.076 where: short stacking energy: -42.715 Base-Backbone interact. energy: 2.668 local terms energy: -57.099340 where: bonds (distance) C4'-P energy: -8.022 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -3.731 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: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -360.522796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.522796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.522796 (E_RNA) where: Base-Base interactions energy: -241.880 where: short stacking energy: -96.815 Base-Backbone interact. energy: -2.936 local terms energy: -115.706975 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -373.167445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.167445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.167445 (E_RNA) where: Base-Base interactions energy: -256.035 where: short stacking energy: -104.564 Base-Backbone interact. energy: -0.834 local terms energy: -116.298934 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -369.670231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.670231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.670231 (E_RNA) where: Base-Base interactions energy: -253.681 where: short stacking energy: -100.416 Base-Backbone interact. energy: -0.108 local terms energy: -115.881166 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -362.425963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.425963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.425963 (E_RNA) where: Base-Base interactions energy: -246.630 where: short stacking energy: -96.397 Base-Backbone interact. energy: -0.473 local terms energy: -115.322328 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -341.916721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.916721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.916721 (E_RNA) where: Base-Base interactions energy: -226.539 where: short stacking energy: -91.124 Base-Backbone interact. energy: -1.089 local terms energy: -114.288133 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -17.675 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: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -299.429466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.429466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.429466 (E_RNA) where: Base-Base interactions energy: -193.417 where: short stacking energy: -92.319 Base-Backbone interact. energy: -0.195 local terms energy: -105.817288 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -308.963987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.963987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.963987 (E_RNA) where: Base-Base interactions energy: -211.073 where: short stacking energy: -96.611 Base-Backbone interact. energy: -0.189 local terms energy: -97.701449 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -159.229309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.229309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.229309 (E_RNA) where: Base-Base interactions energy: -82.204 where: short stacking energy: -60.858 Base-Backbone interact. energy: -0.346 local terms energy: -76.678991 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -10.263 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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -129.187629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.187629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.187629 (E_RNA) where: Base-Base interactions energy: -45.980 where: short stacking energy: -45.335 Base-Backbone interact. energy: -0.124 local terms energy: -83.084022 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -116.190510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.190510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.190510 (E_RNA) where: Base-Base interactions energy: -38.508 where: short stacking energy: -29.988 Base-Backbone interact. energy: -0.322 local terms energy: -77.360607 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -372.988753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.988753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.988753 (E_RNA) where: Base-Base interactions energy: -257.014 where: short stacking energy: -104.461 Base-Backbone interact. energy: -0.252 local terms energy: -115.722183 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -357.763195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.763195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.763195 (E_RNA) where: Base-Base interactions energy: -240.365 where: short stacking energy: -110.995 Base-Backbone interact. energy: -0.775 local terms energy: -116.624157 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -372.894393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.894393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.894393 (E_RNA) where: Base-Base interactions energy: -249.251 where: short stacking energy: -106.028 Base-Backbone interact. energy: -0.737 local terms energy: -122.906534 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -352.530521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.530521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.530521 (E_RNA) where: Base-Base interactions energy: -249.544 where: short stacking energy: -96.673 Base-Backbone interact. energy: -0.421 local terms energy: -102.565329 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -344.408244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.408244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.408244 (E_RNA) where: Base-Base interactions energy: -242.159 where: short stacking energy: -93.533 Base-Backbone interact. energy: -0.364 local terms energy: -101.884885 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -329.045678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.045678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.045678 (E_RNA) where: Base-Base interactions energy: -229.168 where: short stacking energy: -97.011 Base-Backbone interact. energy: 1.035 local terms energy: -100.912831 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -310.012001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.012001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.012001 (E_RNA) where: Base-Base interactions energy: -202.465 where: short stacking energy: -95.588 Base-Backbone interact. energy: -0.516 local terms energy: -107.031180 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -15.929 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: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -172.846123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.846123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.846123 (E_RNA) where: Base-Base interactions energy: -99.101 where: short stacking energy: -47.921 Base-Backbone interact. energy: -0.358 local terms energy: -73.387493 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -2.211 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -120.022176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.022176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.022176 (E_RNA) where: Base-Base interactions energy: -44.722 where: short stacking energy: -40.902 Base-Backbone interact. energy: -0.206 local terms energy: -75.094038 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: 1.141 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -121.052867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.052867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.052867 (E_RNA) where: Base-Base interactions energy: -47.317 where: short stacking energy: -47.317 Base-Backbone interact. energy: -0.146 local terms energy: -73.590464 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -377.392726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.392726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.392726 (E_RNA) where: Base-Base interactions energy: -261.554 where: short stacking energy: -102.363 Base-Backbone interact. energy: -0.948 local terms energy: -114.890568 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -374.758291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.758291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.758291 (E_RNA) where: Base-Base interactions energy: -262.829 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.847 local terms energy: -111.082915 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -14.090 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: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -351.705491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.705491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.705491 (E_RNA) where: Base-Base interactions energy: -239.394 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.085 local terms energy: -112.227388 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -344.655276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.655276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.655276 (E_RNA) where: Base-Base interactions energy: -233.020 where: short stacking energy: -96.008 Base-Backbone interact. energy: -0.103 local terms energy: -111.532197 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -23.740 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: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -362.967705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.967705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.967705 (E_RNA) where: Base-Base interactions energy: -250.127 where: short stacking energy: -94.554 Base-Backbone interact. energy: -2.406 local terms energy: -110.434750 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -317.391685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.391685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.391685 (E_RNA) where: Base-Base interactions energy: -218.425 where: short stacking energy: -90.880 Base-Backbone interact. energy: -0.367 local terms energy: -98.599423 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -344.593599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.593599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.593599 (E_RNA) where: Base-Base interactions energy: -241.956 where: short stacking energy: -104.191 Base-Backbone interact. energy: -0.706 local terms energy: -101.931592 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -168.082329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.082329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.082329 (E_RNA) where: Base-Base interactions energy: -90.732 where: short stacking energy: -53.740 Base-Backbone interact. energy: -0.179 local terms energy: -77.171554 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -120.609041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.609041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.609041 (E_RNA) where: Base-Base interactions energy: -48.500 where: short stacking energy: -46.171 Base-Backbone interact. energy: 0.090 local terms energy: -72.198847 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -162.318961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.318961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.318961 (E_RNA) where: Base-Base interactions energy: -94.571 where: short stacking energy: -46.676 Base-Backbone interact. energy: -0.098 local terms energy: -67.649895 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -377.455075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.455075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.455075 (E_RNA) where: Base-Base interactions energy: -263.383 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.299 local terms energy: -113.773120 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -377.667471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.667471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.667471 (E_RNA) where: Base-Base interactions energy: -252.775 where: short stacking energy: -99.271 Base-Backbone interact. energy: -0.472 local terms energy: -124.419849 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -30.303 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: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -363.552770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.552770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.552770 (E_RNA) where: Base-Base interactions energy: -252.196 where: short stacking energy: -95.672 Base-Backbone interact. energy: -0.334 local terms energy: -111.023266 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -335.143039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.143039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.143039 (E_RNA) where: Base-Base interactions energy: -223.976 where: short stacking energy: -105.410 Base-Backbone interact. energy: -0.040 local terms energy: -111.126713 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -355.261806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.261806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.261806 (E_RNA) where: Base-Base interactions energy: -249.724 where: short stacking energy: -97.473 Base-Backbone interact. energy: -0.229 local terms energy: -105.308809 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -14.026 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: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -313.354330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.354330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.354330 (E_RNA) where: Base-Base interactions energy: -215.699 where: short stacking energy: -97.539 Base-Backbone interact. energy: -0.876 local terms energy: -96.779010 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -330.315966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.315966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.315966 (E_RNA) where: Base-Base interactions energy: -226.973 where: short stacking energy: -98.268 Base-Backbone interact. energy: -0.307 local terms energy: -103.035707 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -131.272645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.272645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.272645 (E_RNA) where: Base-Base interactions energy: -59.770 where: short stacking energy: -41.850 Base-Backbone interact. energy: 0.869 local terms energy: -72.371284 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -138.578795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.578795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.578795 (E_RNA) where: Base-Base interactions energy: -78.867 where: short stacking energy: -29.994 Base-Backbone interact. energy: 1.638 local terms energy: -61.349292 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: 1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -119.232289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.232289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.232289 (E_RNA) where: Base-Base interactions energy: -44.043 where: short stacking energy: -36.038 Base-Backbone interact. energy: -0.229 local terms energy: -74.960409 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -389.060802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.060802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.060802 (E_RNA) where: Base-Base interactions energy: -261.536 where: short stacking energy: -103.007 Base-Backbone interact. energy: -0.483 local terms energy: -127.041496 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -361.761108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.761108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.761108 (E_RNA) where: Base-Base interactions energy: -253.170 where: short stacking energy: -99.143 Base-Backbone interact. energy: -0.345 local terms energy: -108.246118 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -365.755204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.755204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.755204 (E_RNA) where: Base-Base interactions energy: -262.329 where: short stacking energy: -97.267 Base-Backbone interact. energy: -0.501 local terms energy: -102.925225 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -361.538261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.538261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.538261 (E_RNA) where: Base-Base interactions energy: -250.202 where: short stacking energy: -94.166 Base-Backbone interact. energy: -0.841 local terms energy: -110.495780 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -15.001 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -325.104918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.104918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.104918 (E_RNA) where: Base-Base interactions energy: -230.568 where: short stacking energy: -100.925 Base-Backbone interact. energy: -0.428 local terms energy: -94.108850 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -11.332 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -342.621310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.621310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.621310 (E_RNA) where: Base-Base interactions energy: -227.300 where: short stacking energy: -91.311 Base-Backbone interact. energy: -0.273 local terms energy: -115.048125 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -320.915648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.915648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.915648 (E_RNA) where: Base-Base interactions energy: -214.779 where: short stacking energy: -88.143 Base-Backbone interact. energy: -0.187 local terms energy: -105.950153 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -130.203385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.203385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.203385 (E_RNA) where: Base-Base interactions energy: -56.501 where: short stacking energy: -44.500 Base-Backbone interact. energy: -0.444 local terms energy: -73.258617 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -114.547692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.547692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.547692 (E_RNA) where: Base-Base interactions energy: -42.121 where: short stacking energy: -38.348 Base-Backbone interact. energy: -0.306 local terms energy: -72.121587 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: 1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -113.808105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.808105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.808105 (E_RNA) where: Base-Base interactions energy: -63.074 where: short stacking energy: -51.341 Base-Backbone interact. energy: -0.529 local terms energy: -50.205544 where: bonds (distance) C4'-P energy: -7.069 bonds (distance) P-C4' energy: -8.434 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -369.996208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.996208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.996208 (E_RNA) where: Base-Base interactions energy: -258.239 where: short stacking energy: -105.248 Base-Backbone interact. energy: -0.200 local terms energy: -111.556743 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -373.840989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.840989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.840989 (E_RNA) where: Base-Base interactions energy: -262.431 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.882 local terms energy: -110.527884 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -361.861948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.861948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.861948 (E_RNA) where: Base-Base interactions energy: -254.065 where: short stacking energy: -95.908 Base-Backbone interact. energy: -0.426 local terms energy: -107.370540 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -13.740 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: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -362.609988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.609988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.609988 (E_RNA) where: Base-Base interactions energy: -257.031 where: short stacking energy: -89.601 Base-Backbone interact. energy: -1.130 local terms energy: -104.449316 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -331.566021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.566021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.566021 (E_RNA) where: Base-Base interactions energy: -234.822 where: short stacking energy: -91.579 Base-Backbone interact. energy: -0.026 local terms energy: -96.718458 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -311.078704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.078704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.078704 (E_RNA) where: Base-Base interactions energy: -205.735 where: short stacking energy: -92.433 Base-Backbone interact. energy: -0.997 local terms energy: -104.346993 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -306.239869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.239869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.239869 (E_RNA) where: Base-Base interactions energy: -213.688 where: short stacking energy: -87.234 Base-Backbone interact. energy: 5.466 local terms energy: -98.018212 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -23.347 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -127.957589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.957589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.957589 (E_RNA) where: Base-Base interactions energy: -49.776 where: short stacking energy: -40.609 Base-Backbone interact. energy: 0.603 local terms energy: -78.784348 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -142.766140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.766140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.766140 (E_RNA) where: Base-Base interactions energy: -66.306 where: short stacking energy: -38.300 Base-Backbone interact. energy: -0.580 local terms energy: -75.879659 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -127.103730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.103730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.103730 (E_RNA) where: Base-Base interactions energy: -40.040 where: short stacking energy: -37.348 Base-Backbone interact. energy: -0.473 local terms energy: -86.590308 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -11.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -374.957013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.957013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.957013 (E_RNA) where: Base-Base interactions energy: -266.210 where: short stacking energy: -103.904 Base-Backbone interact. energy: -0.379 local terms energy: -108.367969 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -29.265 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -363.847170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.847170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.847170 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -97.616 Base-Backbone interact. energy: -0.190 local terms energy: -110.588745 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -364.182515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.182515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.182515 (E_RNA) where: Base-Base interactions energy: -252.779 where: short stacking energy: -103.110 Base-Backbone interact. energy: -0.394 local terms energy: -111.010202 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -360.148533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.148533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.148533 (E_RNA) where: Base-Base interactions energy: -253.539 where: short stacking energy: -98.368 Base-Backbone interact. energy: -0.742 local terms energy: -105.867149 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -357.833335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.833335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.833335 (E_RNA) where: Base-Base interactions energy: -254.715 where: short stacking energy: -103.957 Base-Backbone interact. energy: -0.450 local terms energy: -102.668038 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -323.299307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.299307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.299307 (E_RNA) where: Base-Base interactions energy: -218.731 where: short stacking energy: -92.576 Base-Backbone interact. energy: -0.290 local terms energy: -104.278077 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -315.907045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.907045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.907045 (E_RNA) where: Base-Base interactions energy: -211.713 where: short stacking energy: -96.321 Base-Backbone interact. energy: -0.046 local terms energy: -104.148002 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -145.643798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.643798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.643798 (E_RNA) where: Base-Base interactions energy: -71.196 where: short stacking energy: -30.994 Base-Backbone interact. energy: -0.148 local terms energy: -74.299528 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -121.354709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.354709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.354709 (E_RNA) where: Base-Base interactions energy: -52.721 where: short stacking energy: -39.119 Base-Backbone interact. energy: -1.173 local terms energy: -67.460766 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: 0.868 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: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -110.737549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.737549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.737549 (E_RNA) where: Base-Base interactions energy: -41.409 where: short stacking energy: -34.299 Base-Backbone interact. energy: 0.336 local terms energy: -69.663996 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: 1.006 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -382.369796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.369796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.369796 (E_RNA) where: Base-Base interactions energy: -262.695 where: short stacking energy: -101.486 Base-Backbone interact. energy: -0.697 local terms energy: -118.978252 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -16.860 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: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -371.701087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.701087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.701087 (E_RNA) where: Base-Base interactions energy: -253.469 where: short stacking energy: -103.650 Base-Backbone interact. energy: -0.645 local terms energy: -117.586993 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -351.997219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.997219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.997219 (E_RNA) where: Base-Base interactions energy: -249.642 where: short stacking energy: -91.524 Base-Backbone interact. energy: -0.375 local terms energy: -101.979347 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -357.219010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.219010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.219010 (E_RNA) where: Base-Base interactions energy: -256.248 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.715 local terms energy: -100.255628 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -325.366934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.366934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.366934 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -95.952 Base-Backbone interact. energy: 0.051 local terms energy: -95.459567 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -342.157411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.157411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.157411 (E_RNA) where: Base-Base interactions energy: -229.352 where: short stacking energy: -86.095 Base-Backbone interact. energy: -0.186 local terms energy: -112.619915 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -23.870 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -314.065253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.065253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.065253 (E_RNA) where: Base-Base interactions energy: -215.359 where: short stacking energy: -92.667 Base-Backbone interact. energy: -0.022 local terms energy: -98.683621 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -11.949 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: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -159.328866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.328866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.328866 (E_RNA) where: Base-Base interactions energy: -87.035 where: short stacking energy: -50.943 Base-Backbone interact. energy: -0.206 local terms energy: -72.087792 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -9.567 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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -116.552543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.552543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.552543 (E_RNA) where: Base-Base interactions energy: -50.007 where: short stacking energy: -33.218 Base-Backbone interact. energy: -0.379 local terms energy: -66.166656 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -159.299589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.299589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.299589 (E_RNA) where: Base-Base interactions energy: -93.985 where: short stacking energy: -50.443 Base-Backbone interact. energy: -0.384 local terms energy: -64.930123 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -0.971 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -374.088118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.088118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.088118 (E_RNA) where: Base-Base interactions energy: -259.125 where: short stacking energy: -99.399 Base-Backbone interact. energy: -1.479 local terms energy: -113.483968 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -350.778442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.778442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.778442 (E_RNA) where: Base-Base interactions energy: -250.070 where: short stacking energy: -102.892 Base-Backbone interact. energy: -1.955 local terms energy: -98.753024 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -15.742 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: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -353.058725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.058725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.058725 (E_RNA) where: Base-Base interactions energy: -253.828 where: short stacking energy: -97.081 Base-Backbone interact. energy: -0.328 local terms energy: -98.903063 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -357.353892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.353892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.353892 (E_RNA) where: Base-Base interactions energy: -245.208 where: short stacking energy: -99.528 Base-Backbone interact. energy: -0.190 local terms energy: -111.956560 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -28.771 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -322.628206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.628206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.628206 (E_RNA) where: Base-Base interactions energy: -227.098 where: short stacking energy: -96.030 Base-Backbone interact. energy: -0.281 local terms energy: -95.248471 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -338.441940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.441940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.441940 (E_RNA) where: Base-Base interactions energy: -231.989 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.106 local terms energy: -106.347467 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -336.082439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.082439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.082439 (E_RNA) where: Base-Base interactions energy: -236.035 where: short stacking energy: -90.967 Base-Backbone interact. energy: -0.446 local terms energy: -99.601075 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -132.037772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.037772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.037772 (E_RNA) where: Base-Base interactions energy: -57.290 where: short stacking energy: -42.773 Base-Backbone interact. energy: -0.229 local terms energy: -74.519437 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -5.746 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: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -165.997581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.997581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.997581 (E_RNA) where: Base-Base interactions energy: -101.722 where: short stacking energy: -46.612 Base-Backbone interact. energy: -0.175 local terms energy: -64.100693 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -3.910 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -142.043722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.043722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.043722 (E_RNA) where: Base-Base interactions energy: -70.735 where: short stacking energy: -43.797 Base-Backbone interact. energy: -0.960 local terms energy: -70.348348 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -4.075 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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -391.164714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.164714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.164714 (E_RNA) where: Base-Base interactions energy: -267.771 where: short stacking energy: -104.650 Base-Backbone interact. energy: -2.274 local terms energy: -121.119736 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -355.848327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.848327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.848327 (E_RNA) where: Base-Base interactions energy: -242.718 where: short stacking energy: -94.499 Base-Backbone interact. energy: -0.055 local terms energy: -113.075483 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -359.104739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.104739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.104739 (E_RNA) where: Base-Base interactions energy: -260.043 where: short stacking energy: -97.801 Base-Backbone interact. energy: -0.291 local terms energy: -98.770410 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -350.058156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.058156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.058156 (E_RNA) where: Base-Base interactions energy: -248.305 where: short stacking energy: -96.217 Base-Backbone interact. energy: -0.165 local terms energy: -101.588781 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -16.655 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -314.879727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.879727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.879727 (E_RNA) where: Base-Base interactions energy: -216.392 where: short stacking energy: -85.782 Base-Backbone interact. energy: 0.262 local terms energy: -98.750245 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -315.922300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.922300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.922300 (E_RNA) where: Base-Base interactions energy: -211.501 where: short stacking energy: -88.366 Base-Backbone interact. energy: -0.832 local terms energy: -103.589618 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -24.057 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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -329.176725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.176725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.176725 (E_RNA) where: Base-Base interactions energy: -230.494 where: short stacking energy: -96.842 Base-Backbone interact. energy: 0.344 local terms energy: -99.027420 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -185.386826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.386826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.386826 (E_RNA) where: Base-Base interactions energy: -96.862 where: short stacking energy: -57.398 Base-Backbone interact. energy: 0.656 local terms energy: -89.180757 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -170.779498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.779498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.779498 (E_RNA) where: Base-Base interactions energy: -95.396 where: short stacking energy: -57.064 Base-Backbone interact. energy: -0.239 local terms energy: -75.144450 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -125.610416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.610416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.610416 (E_RNA) where: Base-Base interactions energy: -57.139 where: short stacking energy: -36.930 Base-Backbone interact. energy: -0.230 local terms energy: -68.241407 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -384.183095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.183095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.183095 (E_RNA) where: Base-Base interactions energy: -265.099 where: short stacking energy: -105.213 Base-Backbone interact. energy: -2.615 local terms energy: -116.469572 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -370.534478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.534478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.534478 (E_RNA) where: Base-Base interactions energy: -250.329 where: short stacking energy: -98.833 Base-Backbone interact. energy: -0.934 local terms energy: -119.271400 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -350.247261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.247261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.247261 (E_RNA) where: Base-Base interactions energy: -243.951 where: short stacking energy: -94.156 Base-Backbone interact. energy: 0.417 local terms energy: -106.712650 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -336.705950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.705950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.705950 (E_RNA) where: Base-Base interactions energy: -229.922 where: short stacking energy: -108.885 Base-Backbone interact. energy: -0.045 local terms energy: -106.739174 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -352.728077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.728077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.728077 (E_RNA) where: Base-Base interactions energy: -250.256 where: short stacking energy: -100.734 Base-Backbone interact. energy: -0.176 local terms energy: -102.296538 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -323.368242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.368242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.368242 (E_RNA) where: Base-Base interactions energy: -213.942 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.041 local terms energy: -109.384767 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -337.498245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.498245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.498245 (E_RNA) where: Base-Base interactions energy: -233.336 where: short stacking energy: -93.444 Base-Backbone interact. energy: -0.078 local terms energy: -104.083914 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -21.803 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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -185.724598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.724598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.724598 (E_RNA) where: Base-Base interactions energy: -108.004 where: short stacking energy: -59.113 Base-Backbone interact. energy: -0.594 local terms energy: -77.126424 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -13.430 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: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -145.956846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.956846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.956846 (E_RNA) where: Base-Base interactions energy: -85.656 where: short stacking energy: -48.113 Base-Backbone interact. energy: -0.321 local terms energy: -59.979020 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -9.511 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: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -108.661716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.661716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.661716 (E_RNA) where: Base-Base interactions energy: -42.397 where: short stacking energy: -41.227 Base-Backbone interact. energy: 0.150 local terms energy: -66.415027 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -378.442898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.442898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.442898 (E_RNA) where: Base-Base interactions energy: -264.491 where: short stacking energy: -100.698 Base-Backbone interact. energy: -0.454 local terms energy: -113.498219 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -28.409 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -374.993275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.993275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.993275 (E_RNA) where: Base-Base interactions energy: -260.544 where: short stacking energy: -102.091 Base-Backbone interact. energy: -0.869 local terms energy: -113.580241 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -29.123 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: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -355.567415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.567415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.567415 (E_RNA) where: Base-Base interactions energy: -242.355 where: short stacking energy: -99.944 Base-Backbone interact. energy: -0.862 local terms energy: -112.350467 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -26.600 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: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -343.806858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.806858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.806858 (E_RNA) where: Base-Base interactions energy: -235.247 where: short stacking energy: -105.849 Base-Backbone interact. energy: -1.024 local terms energy: -107.536004 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -15.047 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: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -324.917117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.917117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.917117 (E_RNA) where: Base-Base interactions energy: -226.128 where: short stacking energy: -100.601 Base-Backbone interact. energy: -0.309 local terms energy: -98.480518 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -25.245 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: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -336.416063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.416063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.416063 (E_RNA) where: Base-Base interactions energy: -237.212 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.276 local terms energy: -98.927736 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -326.402362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.402362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.402362 (E_RNA) where: Base-Base interactions energy: -222.551 where: short stacking energy: -90.543 Base-Backbone interact. energy: -0.221 local terms energy: -103.630509 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -177.068339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.068339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.068339 (E_RNA) where: Base-Base interactions energy: -95.414 where: short stacking energy: -58.229 Base-Backbone interact. energy: 0.034 local terms energy: -81.688434 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -112.096764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.096764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.096764 (E_RNA) where: Base-Base interactions energy: -53.617 where: short stacking energy: -32.681 Base-Backbone interact. energy: -0.351 local terms energy: -58.127997 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: 10.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -177.837903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.837903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.837903 (E_RNA) where: Base-Base interactions energy: -104.170 where: short stacking energy: -55.083 Base-Backbone interact. energy: 0.667 local terms energy: -74.335054 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -383.435158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.435158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.435158 (E_RNA) where: Base-Base interactions energy: -267.558 where: short stacking energy: -105.969 Base-Backbone interact. energy: -0.586 local terms energy: -115.290729 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -360.002022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.002022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.002022 (E_RNA) where: Base-Base interactions energy: -256.395 where: short stacking energy: -105.018 Base-Backbone interact. energy: -0.166 local terms energy: -103.441064 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -360.441955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.441955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.441955 (E_RNA) where: Base-Base interactions energy: -253.116 where: short stacking energy: -91.043 Base-Backbone interact. energy: -1.046 local terms energy: -106.279847 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -26.192 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: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -354.637318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.637318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.637318 (E_RNA) where: Base-Base interactions energy: -233.539 where: short stacking energy: -114.803 Base-Backbone interact. energy: -0.619 local terms energy: -120.479420 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -325.234449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.234449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.234449 (E_RNA) where: Base-Base interactions energy: -210.321 where: short stacking energy: -97.753 Base-Backbone interact. energy: -0.205 local terms energy: -114.707866 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -327.642010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.642010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.642010 (E_RNA) where: Base-Base interactions energy: -210.377 where: short stacking energy: -84.255 Base-Backbone interact. energy: -0.197 local terms energy: -117.068522 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -312.692675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.692675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.692675 (E_RNA) where: Base-Base interactions energy: -213.854 where: short stacking energy: -84.905 Base-Backbone interact. energy: -0.080 local terms energy: -98.759168 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -164.310140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.310140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.310140 (E_RNA) where: Base-Base interactions energy: -85.994 where: short stacking energy: -47.796 Base-Backbone interact. energy: -0.581 local terms energy: -77.735891 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -127.538364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.538364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.538364 (E_RNA) where: Base-Base interactions energy: -56.114 where: short stacking energy: -29.245 Base-Backbone interact. energy: 1.239 local terms energy: -72.663568 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -3.680 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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -167.294254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.294254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.294254 (E_RNA) where: Base-Base interactions energy: -95.669 where: short stacking energy: -52.080 Base-Backbone interact. energy: -0.320 local terms energy: -71.304692 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -373.401259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.401259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.401259 (E_RNA) where: Base-Base interactions energy: -257.223 where: short stacking energy: -94.317 Base-Backbone interact. energy: 0.804 local terms energy: -116.982358 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -353.673355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.673355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.673355 (E_RNA) where: Base-Base interactions energy: -235.812 where: short stacking energy: -100.233 Base-Backbone interact. energy: -0.382 local terms energy: -117.479319 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -355.254182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.254182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.254182 (E_RNA) where: Base-Base interactions energy: -256.909 where: short stacking energy: -98.212 Base-Backbone interact. energy: -0.674 local terms energy: -97.671235 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -335.549597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.549597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.549597 (E_RNA) where: Base-Base interactions energy: -223.306 where: short stacking energy: -103.486 Base-Backbone interact. energy: 0.163 local terms energy: -112.406565 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -331.066367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.066367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.066367 (E_RNA) where: Base-Base interactions energy: -230.696 where: short stacking energy: -85.248 Base-Backbone interact. energy: 1.056 local terms energy: -101.426112 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -325.898967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.898967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.898967 (E_RNA) where: Base-Base interactions energy: -221.878 where: short stacking energy: -96.486 Base-Backbone interact. energy: -0.010 local terms energy: -104.010872 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -307.952516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.952516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.952516 (E_RNA) where: Base-Base interactions energy: -210.030 where: short stacking energy: -92.709 Base-Backbone interact. energy: -0.594 local terms energy: -97.328262 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -30.939 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: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -121.905866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.905866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.905866 (E_RNA) where: Base-Base interactions energy: -55.647 where: short stacking energy: -50.862 Base-Backbone interact. energy: -0.305 local terms energy: -65.954382 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -129.865775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.865775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.865775 (E_RNA) where: Base-Base interactions energy: -52.267 where: short stacking energy: -41.476 Base-Backbone interact. energy: -0.364 local terms energy: -77.234852 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -133.888318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.888318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.888318 (E_RNA) where: Base-Base interactions energy: -53.514 where: short stacking energy: -52.370 Base-Backbone interact. energy: 4.093 local terms energy: -84.467344 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -373.834124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.834124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.834124 (E_RNA) where: Base-Base interactions energy: -259.061 where: short stacking energy: -99.493 Base-Backbone interact. energy: -1.405 local terms energy: -113.368183 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -17.908 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: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -376.715701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.715701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.715701 (E_RNA) where: Base-Base interactions energy: -261.650 where: short stacking energy: -98.945 Base-Backbone interact. energy: -0.978 local terms energy: -114.087680 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -357.276904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.276904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.276904 (E_RNA) where: Base-Base interactions energy: -235.159 where: short stacking energy: -97.671 Base-Backbone interact. energy: -0.200 local terms energy: -121.917512 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -342.534164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.534164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.534164 (E_RNA) where: Base-Base interactions energy: -237.773 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.340 local terms energy: -104.421446 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -319.478800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.478800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.478800 (E_RNA) where: Base-Base interactions energy: -229.756 where: short stacking energy: -100.871 Base-Backbone interact. energy: -0.443 local terms energy: -89.280486 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -8.596 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: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -330.230029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.230029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.230029 (E_RNA) where: Base-Base interactions energy: -225.115 where: short stacking energy: -105.410 Base-Backbone interact. energy: -0.138 local terms energy: -104.976193 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -329.968550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.968550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.968550 (E_RNA) where: Base-Base interactions energy: -236.485 where: short stacking energy: -84.539 Base-Backbone interact. energy: 0.860 local terms energy: -94.342738 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -139.350043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.350043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.350043 (E_RNA) where: Base-Base interactions energy: -55.431 where: short stacking energy: -55.431 Base-Backbone interact. energy: -0.080 local terms energy: -83.838866 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -117.690343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.690343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.690343 (E_RNA) where: Base-Base interactions energy: -36.666 where: short stacking energy: -36.634 Base-Backbone interact. energy: -0.038 local terms energy: -80.986597 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -117.444867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.444867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.444867 (E_RNA) where: Base-Base interactions energy: -40.781 where: short stacking energy: -38.735 Base-Backbone interact. energy: -0.055 local terms energy: -76.608786 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -377.745593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.745593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.745593 (E_RNA) where: Base-Base interactions energy: -260.400 where: short stacking energy: -104.177 Base-Backbone interact. energy: -0.261 local terms energy: -117.084539 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -370.182869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.182869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.182869 (E_RNA) where: Base-Base interactions energy: -255.836 where: short stacking energy: -100.337 Base-Backbone interact. energy: -0.317 local terms energy: -114.030752 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -25.846 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -345.826242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.826242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.826242 (E_RNA) where: Base-Base interactions energy: -236.289 where: short stacking energy: -94.660 Base-Backbone interact. energy: -1.267 local terms energy: -108.269931 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -338.094435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.094435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.094435 (E_RNA) where: Base-Base interactions energy: -241.187 where: short stacking energy: -105.277 Base-Backbone interact. energy: -0.188 local terms energy: -96.719164 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -10.734 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: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -338.950776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.950776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.950776 (E_RNA) where: Base-Base interactions energy: -220.408 where: short stacking energy: -104.757 Base-Backbone interact. energy: -0.049 local terms energy: -118.494022 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -316.538773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.538773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.538773 (E_RNA) where: Base-Base interactions energy: -214.027 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.474 local terms energy: -102.037705 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -328.358978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.358978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.358978 (E_RNA) where: Base-Base interactions energy: -238.454 where: short stacking energy: -91.522 Base-Backbone interact. energy: -0.137 local terms energy: -89.768305 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -22.204 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: 352 Temperature: 1.250000 Total energy: -134.945247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.945247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.945247 (E_RNA) where: Base-Base interactions energy: -70.824 where: short stacking energy: -30.424 Base-Backbone interact. energy: 0.367 local terms energy: -64.487469 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -174.984675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.984675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.984675 (E_RNA) where: Base-Base interactions energy: -100.252 where: short stacking energy: -50.893 Base-Backbone interact. energy: -0.411 local terms energy: -74.321771 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -115.356491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.356491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.356491 (E_RNA) where: Base-Base interactions energy: -44.007 where: short stacking energy: -44.007 Base-Backbone interact. energy: -0.107 local terms energy: -71.242742 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: 3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -383.168248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.168248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.168248 (E_RNA) where: Base-Base interactions energy: -264.482 where: short stacking energy: -106.102 Base-Backbone interact. energy: -0.680 local terms energy: -118.006303 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -373.232872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.232872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.232872 (E_RNA) where: Base-Base interactions energy: -261.739 where: short stacking energy: -97.639 Base-Backbone interact. energy: -0.421 local terms energy: -111.072861 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -18.029 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: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -341.273144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.273144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.273144 (E_RNA) where: Base-Base interactions energy: -234.028 where: short stacking energy: -95.954 Base-Backbone interact. energy: -0.765 local terms energy: -106.479752 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -16.538 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: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -351.949751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.949751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.949751 (E_RNA) where: Base-Base interactions energy: -248.392 where: short stacking energy: -108.816 Base-Backbone interact. energy: -0.706 local terms energy: -102.852446 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -11.354 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -327.665267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.665267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.665267 (E_RNA) where: Base-Base interactions energy: -212.998 where: short stacking energy: -94.365 Base-Backbone interact. energy: 0.486 local terms energy: -115.153254 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -17.340 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: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -346.971757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.971757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.971757 (E_RNA) where: Base-Base interactions energy: -236.858 where: short stacking energy: -89.172 Base-Backbone interact. energy: -0.604 local terms energy: -109.510072 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -11.315 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -308.967663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.967663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.967663 (E_RNA) where: Base-Base interactions energy: -206.549 where: short stacking energy: -93.261 Base-Backbone interact. energy: -0.131 local terms energy: -102.286993 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -195.517158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.517158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.517158 (E_RNA) where: Base-Base interactions energy: -123.114 where: short stacking energy: -56.989 Base-Backbone interact. energy: -0.198 local terms energy: -72.205685 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -5.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -125.971417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.971417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.971417 (E_RNA) where: Base-Base interactions energy: -63.639 where: short stacking energy: -19.959 Base-Backbone interact. energy: -0.430 local terms energy: -61.902573 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: 1.229 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: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -112.499628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.499628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.499628 (E_RNA) where: Base-Base interactions energy: -38.637 where: short stacking energy: -38.230 Base-Backbone interact. energy: 0.176 local terms energy: -74.038820 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -12.092 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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -372.185558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.185558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.185558 (E_RNA) where: Base-Base interactions energy: -257.511 where: short stacking energy: -97.217 Base-Backbone interact. energy: -1.115 local terms energy: -113.559961 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -15.285 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: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -368.314449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.314449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.314449 (E_RNA) where: Base-Base interactions energy: -265.296 where: short stacking energy: -99.983 Base-Backbone interact. energy: 0.689 local terms energy: -103.707225 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -352.682165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.682165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.682165 (E_RNA) where: Base-Base interactions energy: -239.226 where: short stacking energy: -90.104 Base-Backbone interact. energy: -1.444 local terms energy: -112.012267 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -349.123466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.123466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.123466 (E_RNA) where: Base-Base interactions energy: -241.425 where: short stacking energy: -100.861 Base-Backbone interact. energy: -0.786 local terms energy: -106.912481 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -23.523 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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -346.880444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.880444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.880444 (E_RNA) where: Base-Base interactions energy: -242.250 where: short stacking energy: -96.314 Base-Backbone interact. energy: -0.367 local terms energy: -104.263693 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -316.880071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.880071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.880071 (E_RNA) where: Base-Base interactions energy: -214.272 where: short stacking energy: -91.287 Base-Backbone interact. energy: -0.066 local terms energy: -102.541951 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -306.104000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.104000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.104000 (E_RNA) where: Base-Base interactions energy: -203.110 where: short stacking energy: -92.961 Base-Backbone interact. energy: -0.501 local terms energy: -102.493746 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -206.106379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.106379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.106379 (E_RNA) where: Base-Base interactions energy: -118.787 where: short stacking energy: -61.747 Base-Backbone interact. energy: -2.677 local terms energy: -84.642962 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -117.366954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.366954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.366954 (E_RNA) where: Base-Base interactions energy: -41.641 where: short stacking energy: -40.677 Base-Backbone interact. energy: -0.403 local terms energy: -75.322717 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -132.883121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.883121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.883121 (E_RNA) where: Base-Base interactions energy: -76.180 where: short stacking energy: -76.180 Base-Backbone interact. energy: -0.392 local terms energy: -56.311001 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -9.488 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -2.766 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -376.421923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.421923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.421923 (E_RNA) where: Base-Base interactions energy: -265.834 where: short stacking energy: -100.732 Base-Backbone interact. energy: -0.492 local terms energy: -110.095486 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -351.154627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.154627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.154627 (E_RNA) where: Base-Base interactions energy: -237.071 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.296 local terms energy: -113.787041 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -367.669710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.669710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.669710 (E_RNA) where: Base-Base interactions energy: -253.865 where: short stacking energy: -100.300 Base-Backbone interact. energy: -0.542 local terms energy: -113.262723 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -354.393046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.393046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.393046 (E_RNA) where: Base-Base interactions energy: -244.437 where: short stacking energy: -95.242 Base-Backbone interact. energy: -0.923 local terms energy: -109.033078 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -25.546 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: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -347.645156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.645156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.645156 (E_RNA) where: Base-Base interactions energy: -239.902 where: short stacking energy: -98.132 Base-Backbone interact. energy: 0.605 local terms energy: -108.348141 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -331.130757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.130757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.130757 (E_RNA) where: Base-Base interactions energy: -224.088 where: short stacking energy: -92.693 Base-Backbone interact. energy: -0.691 local terms energy: -106.351658 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -25.838 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: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -308.528635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.528635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.528635 (E_RNA) where: Base-Base interactions energy: -213.320 where: short stacking energy: -93.317 Base-Backbone interact. energy: 0.656 local terms energy: -95.865124 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -24.116 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: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -236.968483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.968483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.968483 (E_RNA) where: Base-Base interactions energy: -156.932 where: short stacking energy: -62.404 Base-Backbone interact. energy: 0.453 local terms energy: -80.489510 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -11.170 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -119.022259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.022259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.022259 (E_RNA) where: Base-Base interactions energy: -56.456 where: short stacking energy: -38.186 Base-Backbone interact. energy: -0.680 local terms energy: -61.886334 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -108.244846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.244846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.244846 (E_RNA) where: Base-Base interactions energy: -43.675 where: short stacking energy: -43.675 Base-Backbone interact. energy: -0.250 local terms energy: -64.320207 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -380.277210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.277210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.277210 (E_RNA) where: Base-Base interactions energy: -253.879 where: short stacking energy: -92.144 Base-Backbone interact. energy: -0.435 local terms energy: -125.962701 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -348.972404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.972404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.972404 (E_RNA) where: Base-Base interactions energy: -238.879 where: short stacking energy: -100.509 Base-Backbone interact. energy: -0.105 local terms energy: -109.989274 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -366.058826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.058826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.058826 (E_RNA) where: Base-Base interactions energy: -260.689 where: short stacking energy: -98.743 Base-Backbone interact. energy: -0.848 local terms energy: -104.522027 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -354.570254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.570254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.570254 (E_RNA) where: Base-Base interactions energy: -241.649 where: short stacking energy: -96.869 Base-Backbone interact. energy: -0.141 local terms energy: -112.780401 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -351.192994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.192994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.192994 (E_RNA) where: Base-Base interactions energy: -241.017 where: short stacking energy: -94.458 Base-Backbone interact. energy: -0.135 local terms energy: -110.041298 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -326.615610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.615610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.615610 (E_RNA) where: Base-Base interactions energy: -220.892 where: short stacking energy: -106.375 Base-Backbone interact. energy: 0.122 local terms energy: -105.845654 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -14.334 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -243.473428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.473428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.473428 (E_RNA) where: Base-Base interactions energy: -161.942 where: short stacking energy: -72.488 Base-Backbone interact. energy: -0.111 local terms energy: -81.420577 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -15.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -300.276823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.276823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.276823 (E_RNA) where: Base-Base interactions energy: -207.639 where: short stacking energy: -79.494 Base-Backbone interact. energy: -0.375 local terms energy: -92.263218 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -129.767032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.767032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.767032 (E_RNA) where: Base-Base interactions energy: -59.918 where: short stacking energy: -52.347 Base-Backbone interact. energy: -0.293 local terms energy: -69.555157 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -122.278374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.278374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.278374 (E_RNA) where: Base-Base interactions energy: -47.324 where: short stacking energy: -43.617 Base-Backbone interact. energy: -0.016 local terms energy: -74.938589 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -3.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -372.866915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.866915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.866915 (E_RNA) where: Base-Base interactions energy: -259.550 where: short stacking energy: -92.961 Base-Backbone interact. energy: -0.441 local terms energy: -112.875239 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -374.842133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.842133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.842133 (E_RNA) where: Base-Base interactions energy: -265.462 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.831 local terms energy: -108.548649 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -354.371214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.371214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.371214 (E_RNA) where: Base-Base interactions energy: -246.188 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.029 local terms energy: -108.153624 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -32.997 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: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -355.692382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.692382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.692382 (E_RNA) where: Base-Base interactions energy: -248.812 where: short stacking energy: -98.058 Base-Backbone interact. energy: -0.548 local terms energy: -106.331473 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -332.958344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.958344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.958344 (E_RNA) where: Base-Base interactions energy: -231.097 where: short stacking energy: -91.518 Base-Backbone interact. energy: -0.173 local terms energy: -101.688647 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -20.415 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: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -319.520041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.520041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.520041 (E_RNA) where: Base-Base interactions energy: -212.715 where: short stacking energy: -95.503 Base-Backbone interact. energy: -0.228 local terms energy: -106.576983 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -242.696964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.696964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.696964 (E_RNA) where: Base-Base interactions energy: -153.634 where: short stacking energy: -74.214 Base-Backbone interact. energy: -0.640 local terms energy: -88.422421 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -13.154 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: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -291.317847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.317847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.317847 (E_RNA) where: Base-Base interactions energy: -195.545 where: short stacking energy: -81.832 Base-Backbone interact. energy: -0.218 local terms energy: -95.554940 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -124.019397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.019397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.019397 (E_RNA) where: Base-Base interactions energy: -55.322 where: short stacking energy: -54.391 Base-Backbone interact. energy: -0.574 local terms energy: -68.123591 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -7.823 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: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -133.159837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.159837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.159837 (E_RNA) where: Base-Base interactions energy: -63.548 where: short stacking energy: -38.740 Base-Backbone interact. energy: -0.283 local terms energy: -69.329219 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: 4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -380.704939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.704939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.704939 (E_RNA) where: Base-Base interactions energy: -267.109 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.396 local terms energy: -113.200099 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -30.426 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: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -373.679707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.679707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.679707 (E_RNA) where: Base-Base interactions energy: -259.101 where: short stacking energy: -99.615 Base-Backbone interact. energy: -0.732 local terms energy: -113.847264 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -357.427348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.427348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.427348 (E_RNA) where: Base-Base interactions energy: -248.359 where: short stacking energy: -102.368 Base-Backbone interact. energy: -0.285 local terms energy: -108.782827 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -334.044159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.044159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.044159 (E_RNA) where: Base-Base interactions energy: -219.097 where: short stacking energy: -96.544 Base-Backbone interact. energy: -0.722 local terms energy: -114.225254 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -24.989 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -335.505401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.505401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.505401 (E_RNA) where: Base-Base interactions energy: -230.549 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.348 local terms energy: -104.608774 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -14.897 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: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -303.472551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.472551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.472551 (E_RNA) where: Base-Base interactions energy: -210.936 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.140 local terms energy: -92.396870 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -306.923387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.923387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.923387 (E_RNA) where: Base-Base interactions energy: -209.273 where: short stacking energy: -87.604 Base-Backbone interact. energy: 0.070 local terms energy: -97.721003 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -208.524923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.524923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.524923 (E_RNA) where: Base-Base interactions energy: -123.949 where: short stacking energy: -52.347 Base-Backbone interact. energy: -0.425 local terms energy: -84.150273 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -121.576131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.576131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.576131 (E_RNA) where: Base-Base interactions energy: -41.090 where: short stacking energy: -41.090 Base-Backbone interact. energy: -0.699 local terms energy: -79.787103 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -123.218056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.218056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.218056 (E_RNA) where: Base-Base interactions energy: -46.790 where: short stacking energy: -46.089 Base-Backbone interact. energy: 1.398 local terms energy: -77.825762 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -380.886887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.886887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.886887 (E_RNA) where: Base-Base interactions energy: -267.876 where: short stacking energy: -101.329 Base-Backbone interact. energy: 5.399 local terms energy: -118.410233 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -371.833793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.833793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.833793 (E_RNA) where: Base-Base interactions energy: -257.083 where: short stacking energy: -100.392 Base-Backbone interact. energy: -0.622 local terms energy: -114.128852 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -362.659632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.659632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.659632 (E_RNA) where: Base-Base interactions energy: -246.836 where: short stacking energy: -98.643 Base-Backbone interact. energy: -0.800 local terms energy: -115.022832 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -334.817928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.817928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.817928 (E_RNA) where: Base-Base interactions energy: -227.925 where: short stacking energy: -87.471 Base-Backbone interact. energy: -0.362 local terms energy: -106.530732 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -19.240 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: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -343.107005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.107005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.107005 (E_RNA) where: Base-Base interactions energy: -234.338 where: short stacking energy: -95.237 Base-Backbone interact. energy: -0.103 local terms energy: -108.665558 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -320.550970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.550970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.550970 (E_RNA) where: Base-Base interactions energy: -207.109 where: short stacking energy: -87.607 Base-Backbone interact. energy: 1.446 local terms energy: -114.888605 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -19.269 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: 359 Temperature: 1.200000 Total energy: -298.721758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.721758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.721758 (E_RNA) where: Base-Base interactions energy: -203.197 where: short stacking energy: -91.375 Base-Backbone interact. energy: -0.087 local terms energy: -95.438324 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -180.416149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.416149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.416149 (E_RNA) where: Base-Base interactions energy: -101.172 where: short stacking energy: -51.509 Base-Backbone interact. energy: -1.192 local terms energy: -78.052201 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -8.321 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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -117.326167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.326167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.326167 (E_RNA) where: Base-Base interactions energy: -51.362 where: short stacking energy: -44.728 Base-Backbone interact. energy: -0.107 local terms energy: -65.857115 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -124.812848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.812848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.812848 (E_RNA) where: Base-Base interactions energy: -52.286 where: short stacking energy: -32.250 Base-Backbone interact. energy: -0.214 local terms energy: -72.312923 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -373.629869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.629869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.629869 (E_RNA) where: Base-Base interactions energy: -256.769 where: short stacking energy: -106.907 Base-Backbone interact. energy: -0.722 local terms energy: -116.139680 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -364.511763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.511763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.511763 (E_RNA) where: Base-Base interactions energy: -258.505 where: short stacking energy: -92.040 Base-Backbone interact. energy: 0.470 local terms energy: -106.476816 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -369.459390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.459390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.459390 (E_RNA) where: Base-Base interactions energy: -265.150 where: short stacking energy: -107.222 Base-Backbone interact. energy: -0.419 local terms energy: -103.889701 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -347.431084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.431084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.431084 (E_RNA) where: Base-Base interactions energy: -239.247 where: short stacking energy: -96.124 Base-Backbone interact. energy: -0.188 local terms energy: -107.995680 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -322.841718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.841718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.841718 (E_RNA) where: Base-Base interactions energy: -220.248 where: short stacking energy: -82.367 Base-Backbone interact. energy: -0.150 local terms energy: -102.444006 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -307.383041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.383041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.383041 (E_RNA) where: Base-Base interactions energy: -205.691 where: short stacking energy: -90.683 Base-Backbone interact. energy: -0.469 local terms energy: -101.222830 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -296.394791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.394791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.394791 (E_RNA) where: Base-Base interactions energy: -206.520 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.134 local terms energy: -89.740547 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -191.173120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.173120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.173120 (E_RNA) where: Base-Base interactions energy: -117.193 where: short stacking energy: -52.447 Base-Backbone interact. energy: -0.296 local terms energy: -73.684638 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -150.195478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.195478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.195478 (E_RNA) where: Base-Base interactions energy: -84.203 where: short stacking energy: -37.388 Base-Backbone interact. energy: -0.318 local terms energy: -65.674430 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: 3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -117.797449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.797449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.797449 (E_RNA) where: Base-Base interactions energy: -49.762 where: short stacking energy: -33.167 Base-Backbone interact. energy: -0.339 local terms energy: -67.695665 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -376.080667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.080667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.080667 (E_RNA) where: Base-Base interactions energy: -259.372 where: short stacking energy: -111.491 Base-Backbone interact. energy: -0.901 local terms energy: -115.808221 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -373.170151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.170151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.170151 (E_RNA) where: Base-Base interactions energy: -259.620 where: short stacking energy: -105.206 Base-Backbone interact. energy: -0.147 local terms energy: -113.402252 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -17.509 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -363.336665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.336665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.336665 (E_RNA) where: Base-Base interactions energy: -249.949 where: short stacking energy: -96.399 Base-Backbone interact. energy: -1.518 local terms energy: -111.869237 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -29.541 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -348.798029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.798029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.798029 (E_RNA) where: Base-Base interactions energy: -236.713 where: short stacking energy: -92.698 Base-Backbone interact. energy: -0.306 local terms energy: -111.779089 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -306.320323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.320323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.320323 (E_RNA) where: Base-Base interactions energy: -212.679 where: short stacking energy: -82.102 Base-Backbone interact. energy: 0.827 local terms energy: -94.468839 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -311.963768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.963768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.963768 (E_RNA) where: Base-Base interactions energy: -199.863 where: short stacking energy: -97.514 Base-Backbone interact. energy: -1.265 local terms energy: -110.835229 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -292.359993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.359993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.359993 (E_RNA) where: Base-Base interactions energy: -204.443 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.065 local terms energy: -87.852230 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -17.633 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -164.956154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.956154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.956154 (E_RNA) where: Base-Base interactions energy: -81.661 where: short stacking energy: -48.569 Base-Backbone interact. energy: 0.333 local terms energy: -83.628206 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -5.090 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: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -150.690712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.690712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.690712 (E_RNA) where: Base-Base interactions energy: -74.090 where: short stacking energy: -47.112 Base-Backbone interact. energy: -0.335 local terms energy: -76.265280 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -4.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -120.592730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.592730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.592730 (E_RNA) where: Base-Base interactions energy: -49.280 where: short stacking energy: -27.403 Base-Backbone interact. energy: -0.252 local terms energy: -71.060279 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: 3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -371.612221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.612221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.612221 (E_RNA) where: Base-Base interactions energy: -254.341 where: short stacking energy: -99.841 Base-Backbone interact. energy: -0.753 local terms energy: -116.518378 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -31.154 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -367.987320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.987320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.987320 (E_RNA) where: Base-Base interactions energy: -258.940 where: short stacking energy: -104.699 Base-Backbone interact. energy: 0.819 local terms energy: -109.866349 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -10.053 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -347.963196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.963196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.963196 (E_RNA) where: Base-Base interactions energy: -233.658 where: short stacking energy: -87.692 Base-Backbone interact. energy: 2.134 local terms energy: -116.439402 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -346.669499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.669499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.669499 (E_RNA) where: Base-Base interactions energy: -242.347 where: short stacking energy: -87.713 Base-Backbone interact. energy: 0.478 local terms energy: -104.800861 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -305.069062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.069062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.069062 (E_RNA) where: Base-Base interactions energy: -202.788 where: short stacking energy: -90.016 Base-Backbone interact. energy: -0.188 local terms energy: -102.092993 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -306.947464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.947464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.947464 (E_RNA) where: Base-Base interactions energy: -207.574 where: short stacking energy: -83.941 Base-Backbone interact. energy: -0.206 local terms energy: -99.167233 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -20.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -310.697906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.697906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.697906 (E_RNA) where: Base-Base interactions energy: -215.521 where: short stacking energy: -93.782 Base-Backbone interact. energy: -0.205 local terms energy: -94.971795 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -159.892456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.892456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.892456 (E_RNA) where: Base-Base interactions energy: -100.858 where: short stacking energy: -55.703 Base-Backbone interact. energy: -1.026 local terms energy: -58.008046 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -7.846 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -131.870804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.870804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.870804 (E_RNA) where: Base-Base interactions energy: -52.263 where: short stacking energy: -37.368 Base-Backbone interact. energy: -0.273 local terms energy: -79.334430 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -105.849070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.849070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.849070 (E_RNA) where: Base-Base interactions energy: -46.164 where: short stacking energy: -46.164 Base-Backbone interact. energy: 1.252 local terms energy: -60.937099 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: 1.498 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: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -368.924139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.924139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.924139 (E_RNA) where: Base-Base interactions energy: -259.045 where: short stacking energy: -107.318 Base-Backbone interact. energy: -2.132 local terms energy: -107.746589 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -381.669840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.669840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.669840 (E_RNA) where: Base-Base interactions energy: -263.811 where: short stacking energy: -103.233 Base-Backbone interact. energy: -0.145 local terms energy: -117.713525 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -20.643 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: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -346.122593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.122593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.122593 (E_RNA) where: Base-Base interactions energy: -245.143 where: short stacking energy: -90.021 Base-Backbone interact. energy: -0.710 local terms energy: -100.269929 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -22.695 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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -349.254735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.254735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.254735 (E_RNA) where: Base-Base interactions energy: -237.658 where: short stacking energy: -90.344 Base-Backbone interact. energy: 0.870 local terms energy: -112.467247 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -333.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.851340 (E_RNA) where: Base-Base interactions energy: -222.888 where: short stacking energy: -102.563 Base-Backbone interact. energy: -2.844 local terms energy: -108.119503 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -323.748852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.748852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.748852 (E_RNA) where: Base-Base interactions energy: -222.367 where: short stacking energy: -96.499 Base-Backbone interact. energy: -0.185 local terms energy: -101.196531 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -328.552422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.552422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.552422 (E_RNA) where: Base-Base interactions energy: -223.310 where: short stacking energy: -96.052 Base-Backbone interact. energy: -0.175 local terms energy: -105.067477 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -13.723 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: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -152.418759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.418759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.418759 (E_RNA) where: Base-Base interactions energy: -74.342 where: short stacking energy: -51.530 Base-Backbone interact. energy: -0.500 local terms energy: -77.577021 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -131.223002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.223002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.223002 (E_RNA) where: Base-Base interactions energy: -50.794 where: short stacking energy: -49.039 Base-Backbone interact. energy: 0.593 local terms energy: -81.022374 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -18.703 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -114.243994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.243994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.243994 (E_RNA) where: Base-Base interactions energy: -55.312 where: short stacking energy: -49.635 Base-Backbone interact. energy: -0.481 local terms energy: -58.451057 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -4.217 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: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -375.180934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.180934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.180934 (E_RNA) where: Base-Base interactions energy: -258.353 where: short stacking energy: -106.296 Base-Backbone interact. energy: -0.519 local terms energy: -116.308992 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -20.246 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: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -354.595128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.595128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.595128 (E_RNA) where: Base-Base interactions energy: -247.227 where: short stacking energy: -99.458 Base-Backbone interact. energy: 1.313 local terms energy: -108.681677 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -351.242128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.242128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.242128 (E_RNA) where: Base-Base interactions energy: -251.305 where: short stacking energy: -95.241 Base-Backbone interact. energy: -1.333 local terms energy: -98.604762 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -344.579370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.579370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.579370 (E_RNA) where: Base-Base interactions energy: -239.202 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.833 local terms energy: -104.544791 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -14.540 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: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -307.933050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.933050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.933050 (E_RNA) where: Base-Base interactions energy: -211.096 where: short stacking energy: -92.077 Base-Backbone interact. energy: 0.681 local terms energy: -97.518479 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -20.761 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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -318.373508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.373508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.373508 (E_RNA) where: Base-Base interactions energy: -211.207 where: short stacking energy: -96.465 Base-Backbone interact. energy: -0.114 local terms energy: -107.052760 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -331.831038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.831038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.831038 (E_RNA) where: Base-Base interactions energy: -227.048 where: short stacking energy: -90.913 Base-Backbone interact. energy: -0.442 local terms energy: -104.341608 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -127.147453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.147453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.147453 (E_RNA) where: Base-Base interactions energy: -49.070 where: short stacking energy: -40.657 Base-Backbone interact. energy: -0.255 local terms energy: -77.821904 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -118.826213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.826213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.826213 (E_RNA) where: Base-Base interactions energy: -43.648 where: short stacking energy: -40.069 Base-Backbone interact. energy: -0.155 local terms energy: -75.022426 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -132.151061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.151061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.151061 (E_RNA) where: Base-Base interactions energy: -51.979 where: short stacking energy: -33.914 Base-Backbone interact. energy: -0.415 local terms energy: -79.757040 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -377.041456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.041456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.041456 (E_RNA) where: Base-Base interactions energy: -255.336 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.217 local terms energy: -121.489226 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -365.034966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.034966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.034966 (E_RNA) where: Base-Base interactions energy: -253.656 where: short stacking energy: -97.483 Base-Backbone interact. energy: 0.684 local terms energy: -112.063496 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -18.290 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -354.496505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.496505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.496505 (E_RNA) where: Base-Base interactions energy: -244.998 where: short stacking energy: -103.689 Base-Backbone interact. energy: -0.710 local terms energy: -108.788591 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -351.533370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.533370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.533370 (E_RNA) where: Base-Base interactions energy: -247.598 where: short stacking energy: -95.944 Base-Backbone interact. energy: -0.142 local terms energy: -103.792816 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -317.723478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.723478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.723478 (E_RNA) where: Base-Base interactions energy: -219.361 where: short stacking energy: -94.654 Base-Backbone interact. energy: 1.289 local terms energy: -99.651944 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -334.132675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.132675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.132675 (E_RNA) where: Base-Base interactions energy: -230.678 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.119 local terms energy: -103.335767 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -299.719656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.719656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.719656 (E_RNA) where: Base-Base interactions energy: -207.818 where: short stacking energy: -83.523 Base-Backbone interact. energy: -0.279 local terms energy: -91.622782 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -127.643248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.643248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.643248 (E_RNA) where: Base-Base interactions energy: -42.589 where: short stacking energy: -42.589 Base-Backbone interact. energy: -0.291 local terms energy: -84.763458 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -14.023 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -134.484977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.484977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.484977 (E_RNA) where: Base-Base interactions energy: -69.413 where: short stacking energy: -42.192 Base-Backbone interact. energy: 1.232 local terms energy: -66.303616 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -106.164969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.164969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.164969 (E_RNA) where: Base-Base interactions energy: -32.387 where: short stacking energy: -28.211 Base-Backbone interact. energy: 2.822 local terms energy: -76.599736 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -13.488 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: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -380.384737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.384737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.384737 (E_RNA) where: Base-Base interactions energy: -262.025 where: short stacking energy: -107.869 Base-Backbone interact. energy: -0.373 local terms energy: -117.987526 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -19.926 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: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -366.294756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.294756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.294756 (E_RNA) where: Base-Base interactions energy: -256.796 where: short stacking energy: -87.108 Base-Backbone interact. energy: 0.656 local terms energy: -110.154943 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -367.133617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.133617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.133617 (E_RNA) where: Base-Base interactions energy: -256.955 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.269 local terms energy: -109.910253 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -14.827 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: 366 Temperature: 1.050000 Total energy: -343.148636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.148636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.148636 (E_RNA) where: Base-Base interactions energy: -234.268 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.701 local terms energy: -108.180375 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -25.806 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: 366 Temperature: 1.100000 Total energy: -340.037851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.037851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.037851 (E_RNA) where: Base-Base interactions energy: -244.236 where: short stacking energy: -101.460 Base-Backbone interact. energy: -0.878 local terms energy: -94.923802 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -319.469956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.469956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.469956 (E_RNA) where: Base-Base interactions energy: -220.390 where: short stacking energy: -96.842 Base-Backbone interact. energy: -0.110 local terms energy: -98.970188 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -297.660688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.660688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.660688 (E_RNA) where: Base-Base interactions energy: -201.837 where: short stacking energy: -79.903 Base-Backbone interact. energy: -0.095 local terms energy: -95.728715 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -17.015 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -121.687078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.687078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.687078 (E_RNA) where: Base-Base interactions energy: -50.047 where: short stacking energy: -50.047 Base-Backbone interact. energy: -0.148 local terms energy: -71.492271 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -128.710658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.710658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.710658 (E_RNA) where: Base-Base interactions energy: -61.936 where: short stacking energy: -36.806 Base-Backbone interact. energy: -0.788 local terms energy: -65.986941 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -126.022952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.022952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.022952 (E_RNA) where: Base-Base interactions energy: -54.681 where: short stacking energy: -53.375 Base-Backbone interact. energy: -0.006 local terms energy: -71.336287 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -7.342 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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -371.405478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.405478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.405478 (E_RNA) where: Base-Base interactions energy: -261.328 where: short stacking energy: -104.269 Base-Backbone interact. energy: -0.695 local terms energy: -109.382250 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -377.280096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.280096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.280096 (E_RNA) where: Base-Base interactions energy: -264.036 where: short stacking energy: -96.167 Base-Backbone interact. energy: -0.328 local terms energy: -112.916527 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -340.931567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.931567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.931567 (E_RNA) where: Base-Base interactions energy: -232.090 where: short stacking energy: -103.935 Base-Backbone interact. energy: -0.050 local terms energy: -108.791583 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -15.472 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: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -341.313331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.313331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.313331 (E_RNA) where: Base-Base interactions energy: -233.926 where: short stacking energy: -89.212 Base-Backbone interact. energy: -0.363 local terms energy: -107.024754 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -328.951385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.951385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.951385 (E_RNA) where: Base-Base interactions energy: -230.165 where: short stacking energy: -97.831 Base-Backbone interact. energy: -0.740 local terms energy: -98.047076 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -317.613372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.613372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.613372 (E_RNA) where: Base-Base interactions energy: -219.845 where: short stacking energy: -92.756 Base-Backbone interact. energy: -0.328 local terms energy: -97.439930 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -318.486070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.486070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.486070 (E_RNA) where: Base-Base interactions energy: -228.041 where: short stacking energy: -90.090 Base-Backbone interact. energy: -1.094 local terms energy: -89.351260 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -145.992474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.992474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.992474 (E_RNA) where: Base-Base interactions energy: -65.912 where: short stacking energy: -41.556 Base-Backbone interact. energy: -0.428 local terms energy: -79.652645 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -14.625 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: 367 Temperature: 1.300000 Total energy: -115.001815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.001815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.001815 (E_RNA) where: Base-Base interactions energy: -36.517 where: short stacking energy: -36.517 Base-Backbone interact. energy: -0.197 local terms energy: -78.286912 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -156.497972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.497972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.497972 (E_RNA) where: Base-Base interactions energy: -80.144 where: short stacking energy: -40.424 Base-Backbone interact. energy: 1.212 local terms energy: -77.565687 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -379.782095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.782095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.782095 (E_RNA) where: Base-Base interactions energy: -264.074 where: short stacking energy: -98.450 Base-Backbone interact. energy: -0.493 local terms energy: -115.215474 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -364.384978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.384978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.384978 (E_RNA) where: Base-Base interactions energy: -259.175 where: short stacking energy: -104.758 Base-Backbone interact. energy: -0.280 local terms energy: -104.929908 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -13.404 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: 368 Temperature: 1.000000 Total energy: -355.271076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.271076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.271076 (E_RNA) where: Base-Base interactions energy: -230.357 where: short stacking energy: -93.431 Base-Backbone interact. energy: -1.060 local terms energy: -123.854081 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -340.013403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.013403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.013403 (E_RNA) where: Base-Base interactions energy: -240.202 where: short stacking energy: -87.455 Base-Backbone interact. energy: -0.616 local terms energy: -99.195893 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -317.955617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.955617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.955617 (E_RNA) where: Base-Base interactions energy: -207.508 where: short stacking energy: -103.012 Base-Backbone interact. energy: -0.220 local terms energy: -110.228470 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -327.404389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.404389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.404389 (E_RNA) where: Base-Base interactions energy: -229.028 where: short stacking energy: -85.205 Base-Backbone interact. energy: -0.934 local terms energy: -97.442396 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -321.850728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.850728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.850728 (E_RNA) where: Base-Base interactions energy: -223.377 where: short stacking energy: -88.796 Base-Backbone interact. energy: 0.094 local terms energy: -98.568011 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -128.567830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.567830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.567830 (E_RNA) where: Base-Base interactions energy: -45.268 where: short stacking energy: -43.502 Base-Backbone interact. energy: 0.183 local terms energy: -83.483226 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -12.906 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -136.009885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.009885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.009885 (E_RNA) where: Base-Base interactions energy: -62.489 where: short stacking energy: -49.930 Base-Backbone interact. energy: -0.241 local terms energy: -73.279832 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -6.627 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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -116.488477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.488477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.488477 (E_RNA) where: Base-Base interactions energy: -52.744 where: short stacking energy: -51.173 Base-Backbone interact. energy: -0.180 local terms energy: -63.565334 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -371.894668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.894668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.894668 (E_RNA) where: Base-Base interactions energy: -258.189 where: short stacking energy: -100.117 Base-Backbone interact. energy: -0.686 local terms energy: -113.019689 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -27.360 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: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -376.698506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.698506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.698506 (E_RNA) where: Base-Base interactions energy: -261.919 where: short stacking energy: -102.092 Base-Backbone interact. energy: -0.189 local terms energy: -114.590462 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -359.366831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.366831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.366831 (E_RNA) where: Base-Base interactions energy: -245.822 where: short stacking energy: -99.869 Base-Backbone interact. energy: -0.815 local terms energy: -112.729844 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -18.709 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: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -334.378656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.378656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.378656 (E_RNA) where: Base-Base interactions energy: -224.556 where: short stacking energy: -104.688 Base-Backbone interact. energy: -0.091 local terms energy: -109.731347 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -352.588924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.588924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.588924 (E_RNA) where: Base-Base interactions energy: -241.530 where: short stacking energy: -93.230 Base-Backbone interact. energy: 0.142 local terms energy: -111.201502 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -18.132 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: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -321.757168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.757168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.757168 (E_RNA) where: Base-Base interactions energy: -234.232 where: short stacking energy: -91.094 Base-Backbone interact. energy: -0.306 local terms energy: -87.219365 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -299.410240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.410240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.410240 (E_RNA) where: Base-Base interactions energy: -205.626 where: short stacking energy: -80.091 Base-Backbone interact. energy: -0.175 local terms energy: -93.610121 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -13.450 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: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -173.573912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.573912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.573912 (E_RNA) where: Base-Base interactions energy: -84.549 where: short stacking energy: -50.196 Base-Backbone interact. energy: -0.184 local terms energy: -88.841530 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -127.812095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.812095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.812095 (E_RNA) where: Base-Base interactions energy: -52.506 where: short stacking energy: -52.068 Base-Backbone interact. energy: -0.576 local terms energy: -74.730256 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -107.975603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.975603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.975603 (E_RNA) where: Base-Base interactions energy: -26.642 where: short stacking energy: -26.642 Base-Backbone interact. energy: -0.036 local terms energy: -81.297444 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -391.002004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.002004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.002004 (E_RNA) where: Base-Base interactions energy: -269.980 where: short stacking energy: -108.752 Base-Backbone interact. energy: -0.407 local terms energy: -120.614769 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.276 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: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -366.688626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.688626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.688626 (E_RNA) where: Base-Base interactions energy: -247.893 where: short stacking energy: -97.900 Base-Backbone interact. energy: -1.063 local terms energy: -117.732932 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -347.123177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.123177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.123177 (E_RNA) where: Base-Base interactions energy: -236.184 where: short stacking energy: -110.930 Base-Backbone interact. energy: -0.406 local terms energy: -110.532705 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -338.307639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.307639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.307639 (E_RNA) where: Base-Base interactions energy: -228.253 where: short stacking energy: -85.469 Base-Backbone interact. energy: -0.312 local terms energy: -109.742638 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -334.441159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.441159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.441159 (E_RNA) where: Base-Base interactions energy: -232.175 where: short stacking energy: -91.641 Base-Backbone interact. energy: -0.162 local terms energy: -102.103327 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -23.587 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -328.727099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.727099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.727099 (E_RNA) where: Base-Base interactions energy: -217.425 where: short stacking energy: -92.101 Base-Backbone interact. energy: -0.496 local terms energy: -110.806173 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -16.347 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: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -290.075842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.075842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.075842 (E_RNA) where: Base-Base interactions energy: -195.581 where: short stacking energy: -85.111 Base-Backbone interact. energy: -0.206 local terms energy: -94.288460 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -14.998 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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -170.647110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.647110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.647110 (E_RNA) where: Base-Base interactions energy: -89.613 where: short stacking energy: -53.862 Base-Backbone interact. energy: -0.182 local terms energy: -80.851623 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -119.559591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.559591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.559591 (E_RNA) where: Base-Base interactions energy: -46.894 where: short stacking energy: -46.445 Base-Backbone interact. energy: -0.040 local terms energy: -72.625366 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -7.976 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -109.658440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.658440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.658440 (E_RNA) where: Base-Base interactions energy: -39.831 where: short stacking energy: -33.587 Base-Backbone interact. energy: 1.709 local terms energy: -71.535757 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -8.930 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: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -391.820478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.820478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.820478 (E_RNA) where: Base-Base interactions energy: -265.162 where: short stacking energy: -104.342 Base-Backbone interact. energy: -0.167 local terms energy: -126.492055 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -370.500857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.500857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.500857 (E_RNA) where: Base-Base interactions energy: -265.689 where: short stacking energy: -101.381 Base-Backbone interact. energy: -0.369 local terms energy: -104.443108 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -342.499520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.499520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.499520 (E_RNA) where: Base-Base interactions energy: -234.252 where: short stacking energy: -108.649 Base-Backbone interact. energy: 1.238 local terms energy: -109.485502 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -19.958 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: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -354.397066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.397066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.397066 (E_RNA) where: Base-Base interactions energy: -248.072 where: short stacking energy: -103.799 Base-Backbone interact. energy: -0.507 local terms energy: -105.817498 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -349.771622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.771622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.771622 (E_RNA) where: Base-Base interactions energy: -244.035 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.816 local terms energy: -104.920260 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -18.368 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -295.140157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.140157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.140157 (E_RNA) where: Base-Base interactions energy: -198.819 where: short stacking energy: -79.567 Base-Backbone interact. energy: -0.692 local terms energy: -95.629376 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -291.496123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.496123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.496123 (E_RNA) where: Base-Base interactions energy: -198.690 where: short stacking energy: -82.173 Base-Backbone interact. energy: 1.731 local terms energy: -94.537794 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -148.898930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.898930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.898930 (E_RNA) where: Base-Base interactions energy: -67.746 where: short stacking energy: -45.876 Base-Backbone interact. energy: -0.133 local terms energy: -81.019358 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -15.584 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -121.854426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.854426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.854426 (E_RNA) where: Base-Base interactions energy: -55.455 where: short stacking energy: -47.824 Base-Backbone interact. energy: -0.588 local terms energy: -65.811484 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -129.003921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.003921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.003921 (E_RNA) where: Base-Base interactions energy: -57.132 where: short stacking energy: -39.391 Base-Backbone interact. energy: -0.715 local terms energy: -71.157159 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -6.986 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: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -377.978115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.978115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.978115 (E_RNA) where: Base-Base interactions energy: -259.867 where: short stacking energy: -100.998 Base-Backbone interact. energy: -0.298 local terms energy: -117.813059 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -16.416 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: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -365.994654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.994654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.994654 (E_RNA) where: Base-Base interactions energy: -247.944 where: short stacking energy: -95.943 Base-Backbone interact. energy: 0.060 local terms energy: -118.110737 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -28.365 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -343.645886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.645886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.645886 (E_RNA) where: Base-Base interactions energy: -228.099 where: short stacking energy: -93.515 Base-Backbone interact. energy: -0.109 local terms energy: -115.437521 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -28.687 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: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -336.669223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.669223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.669223 (E_RNA) where: Base-Base interactions energy: -235.008 where: short stacking energy: -98.954 Base-Backbone interact. energy: -0.150 local terms energy: -101.511498 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -319.750666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.750666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.750666 (E_RNA) where: Base-Base interactions energy: -215.517 where: short stacking energy: -94.767 Base-Backbone interact. energy: -0.166 local terms energy: -104.067958 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -334.305858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.305858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.305858 (E_RNA) where: Base-Base interactions energy: -232.371 where: short stacking energy: -96.102 Base-Backbone interact. energy: -0.362 local terms energy: -101.573272 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -11.087 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: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -323.003799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.003799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.003799 (E_RNA) where: Base-Base interactions energy: -220.599 where: short stacking energy: -83.413 Base-Backbone interact. energy: -0.928 local terms energy: -101.476319 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -156.020123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.020123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.020123 (E_RNA) where: Base-Base interactions energy: -66.276 where: short stacking energy: -65.766 Base-Backbone interact. energy: -0.304 local terms energy: -89.439736 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -15.128 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -124.390971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.390971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.390971 (E_RNA) where: Base-Base interactions energy: -44.523 where: short stacking energy: -39.603 Base-Backbone interact. energy: 1.382 local terms energy: -81.250261 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -3.739 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: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -132.562825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.562825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.562825 (E_RNA) where: Base-Base interactions energy: -52.221 where: short stacking energy: -41.336 Base-Backbone interact. energy: 1.181 local terms energy: -81.522456 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -380.261958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.261958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.261958 (E_RNA) where: Base-Base interactions energy: -274.504 where: short stacking energy: -113.143 Base-Backbone interact. energy: -0.349 local terms energy: -105.408717 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -376.657292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.657292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.657292 (E_RNA) where: Base-Base interactions energy: -259.103 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.323 local terms energy: -117.230959 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -18.474 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -340.350596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.350596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.350596 (E_RNA) where: Base-Base interactions energy: -225.806 where: short stacking energy: -106.866 Base-Backbone interact. energy: -2.438 local terms energy: -112.107152 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -343.347804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.347804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.347804 (E_RNA) where: Base-Base interactions energy: -239.262 where: short stacking energy: -95.554 Base-Backbone interact. energy: -0.207 local terms energy: -103.878944 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -23.451 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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -331.543286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.543286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.543286 (E_RNA) where: Base-Base interactions energy: -215.363 where: short stacking energy: -95.736 Base-Backbone interact. energy: -0.084 local terms energy: -116.096168 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -29.665 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: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -344.399085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.399085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.399085 (E_RNA) where: Base-Base interactions energy: -244.632 where: short stacking energy: -86.627 Base-Backbone interact. energy: 0.782 local terms energy: -100.549193 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -327.915191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.915191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.915191 (E_RNA) where: Base-Base interactions energy: -237.946 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.856 local terms energy: -89.112620 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -151.190757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.190757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.190757 (E_RNA) where: Base-Base interactions energy: -62.173 where: short stacking energy: -37.846 Base-Backbone interact. energy: -0.913 local terms energy: -88.104607 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -121.239751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.239751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.239751 (E_RNA) where: Base-Base interactions energy: -49.795 where: short stacking energy: -48.757 Base-Backbone interact. energy: -0.355 local terms energy: -71.090126 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -124.328782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.328782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.328782 (E_RNA) where: Base-Base interactions energy: -58.348 where: short stacking energy: -41.059 Base-Backbone interact. energy: 1.477 local terms energy: -67.458304 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -378.014427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.014427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.014427 (E_RNA) where: Base-Base interactions energy: -262.135 where: short stacking energy: -104.264 Base-Backbone interact. energy: 2.250 local terms energy: -118.129992 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -18.308 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -374.872191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.872191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.872191 (E_RNA) where: Base-Base interactions energy: -261.519 where: short stacking energy: -97.260 Base-Backbone interact. energy: -0.185 local terms energy: -113.168580 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -352.852807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.852807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.852807 (E_RNA) where: Base-Base interactions energy: -248.698 where: short stacking energy: -95.717 Base-Backbone interact. energy: -1.039 local terms energy: -103.115759 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -342.765803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.765803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.765803 (E_RNA) where: Base-Base interactions energy: -225.046 where: short stacking energy: -97.729 Base-Backbone interact. energy: -0.092 local terms energy: -117.628137 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -28.479 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -346.911631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.911631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.911631 (E_RNA) where: Base-Base interactions energy: -241.678 where: short stacking energy: -108.921 Base-Backbone interact. energy: -2.079 local terms energy: -103.154794 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -351.287479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.287479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.287479 (E_RNA) where: Base-Base interactions energy: -245.784 where: short stacking energy: -93.076 Base-Backbone interact. energy: 0.361 local terms energy: -105.864169 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -308.934271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.934271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.934271 (E_RNA) where: Base-Base interactions energy: -212.385 where: short stacking energy: -82.461 Base-Backbone interact. energy: -0.133 local terms energy: -96.416180 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -121.077843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.077843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.077843 (E_RNA) where: Base-Base interactions energy: -39.145 where: short stacking energy: -33.978 Base-Backbone interact. energy: -1.259 local terms energy: -80.673838 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -108.327048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.327048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.327048 (E_RNA) where: Base-Base interactions energy: -41.193 where: short stacking energy: -36.215 Base-Backbone interact. energy: 2.024 local terms energy: -69.158322 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: 0.769 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: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -114.344510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.344510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.344510 (E_RNA) where: Base-Base interactions energy: -37.675 where: short stacking energy: -36.963 Base-Backbone interact. energy: 0.287 local terms energy: -76.956824 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: 2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -379.145901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.145901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.145901 (E_RNA) where: Base-Base interactions energy: -262.368 where: short stacking energy: -105.756 Base-Backbone interact. energy: 0.038 local terms energy: -116.816240 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -361.881490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.881490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.881490 (E_RNA) where: Base-Base interactions energy: -253.679 where: short stacking energy: -102.411 Base-Backbone interact. energy: -0.435 local terms energy: -107.768047 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -363.696760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.696760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.696760 (E_RNA) where: Base-Base interactions energy: -253.416 where: short stacking energy: -101.167 Base-Backbone interact. energy: -0.187 local terms energy: -110.093105 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -348.035733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.035733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.035733 (E_RNA) where: Base-Base interactions energy: -232.930 where: short stacking energy: -107.475 Base-Backbone interact. energy: -0.014 local terms energy: -115.091581 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -28.479 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: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -338.432540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.432540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.432540 (E_RNA) where: Base-Base interactions energy: -232.235 where: short stacking energy: -92.157 Base-Backbone interact. energy: -0.166 local terms energy: -106.030875 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -345.188115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.188115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.188115 (E_RNA) where: Base-Base interactions energy: -244.057 where: short stacking energy: -93.425 Base-Backbone interact. energy: -0.634 local terms energy: -100.496885 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -22.864 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: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -314.047962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.047962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.047962 (E_RNA) where: Base-Base interactions energy: -214.298 where: short stacking energy: -74.902 Base-Backbone interact. energy: -0.362 local terms energy: -99.388174 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -126.011505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.011505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.011505 (E_RNA) where: Base-Base interactions energy: -45.472 where: short stacking energy: -44.198 Base-Backbone interact. energy: -0.186 local terms energy: -80.353725 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -4.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -122.594656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.594656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.594656 (E_RNA) where: Base-Base interactions energy: -55.764 where: short stacking energy: -29.119 Base-Backbone interact. energy: -1.356 local terms energy: -65.474727 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -103.696984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.696984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.696984 (E_RNA) where: Base-Base interactions energy: -43.507 where: short stacking energy: -43.507 Base-Backbone interact. energy: -0.356 local terms energy: -59.834538 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -1.570 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -368.800370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.800370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.800370 (E_RNA) where: Base-Base interactions energy: -259.019 where: short stacking energy: -104.368 Base-Backbone interact. energy: -2.863 local terms energy: -106.918208 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -368.647473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.647473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.647473 (E_RNA) where: Base-Base interactions energy: -257.978 where: short stacking energy: -97.553 Base-Backbone interact. energy: -0.276 local terms energy: -110.393194 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -344.284232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.284232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.284232 (E_RNA) where: Base-Base interactions energy: -235.478 where: short stacking energy: -106.651 Base-Backbone interact. energy: -1.983 local terms energy: -106.823344 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -362.627594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.627594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.627594 (E_RNA) where: Base-Base interactions energy: -250.940 where: short stacking energy: -104.124 Base-Backbone interact. energy: -0.125 local terms energy: -111.562302 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.489 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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -346.444952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.444952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.444952 (E_RNA) where: Base-Base interactions energy: -238.981 where: short stacking energy: -87.428 Base-Backbone interact. energy: -0.721 local terms energy: -106.743304 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -23.788 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: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -325.083621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.083621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.083621 (E_RNA) where: Base-Base interactions energy: -224.452 where: short stacking energy: -101.655 Base-Backbone interact. energy: -1.412 local terms energy: -99.220560 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -300.691073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.691073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.691073 (E_RNA) where: Base-Base interactions energy: -210.021 where: short stacking energy: -81.579 Base-Backbone interact. energy: 2.109 local terms energy: -92.778866 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -129.883159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.883159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.883159 (E_RNA) where: Base-Base interactions energy: -57.509 where: short stacking energy: -52.377 Base-Backbone interact. energy: -0.003 local terms energy: -72.371007 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -116.615573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.615573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.615573 (E_RNA) where: Base-Base interactions energy: -38.200 where: short stacking energy: -27.008 Base-Backbone interact. energy: 0.085 local terms energy: -78.499724 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: 1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -128.148958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.148958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.148958 (E_RNA) where: Base-Base interactions energy: -50.974 where: short stacking energy: -50.974 Base-Backbone interact. energy: -0.193 local terms energy: -76.982033 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -7.715 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: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -370.597386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.597386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.597386 (E_RNA) where: Base-Base interactions energy: -249.763 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.618 local terms energy: -120.216110 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -353.450447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.450447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.450447 (E_RNA) where: Base-Base interactions energy: -242.285 where: short stacking energy: -112.458 Base-Backbone interact. energy: -0.009 local terms energy: -111.156408 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -361.961117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.961117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.961117 (E_RNA) where: Base-Base interactions energy: -253.653 where: short stacking energy: -102.431 Base-Backbone interact. energy: -0.266 local terms energy: -108.041862 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -26.570 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: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -349.875421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.875421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.875421 (E_RNA) where: Base-Base interactions energy: -249.918 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.997 local terms energy: -98.959850 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -347.322311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.322311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.322311 (E_RNA) where: Base-Base interactions energy: -236.006 where: short stacking energy: -100.815 Base-Backbone interact. energy: -0.263 local terms energy: -111.052671 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -330.366174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.366174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.366174 (E_RNA) where: Base-Base interactions energy: -227.188 where: short stacking energy: -99.301 Base-Backbone interact. energy: -0.031 local terms energy: -103.146742 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -17.577 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: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -314.677586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.677586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.677586 (E_RNA) where: Base-Base interactions energy: -219.538 where: short stacking energy: -93.991 Base-Backbone interact. energy: -0.163 local terms energy: -94.976875 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -131.223498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.223498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.223498 (E_RNA) where: Base-Base interactions energy: -44.760 where: short stacking energy: -44.015 Base-Backbone interact. energy: 1.179 local terms energy: -87.642769 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -12.153 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -121.668130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.668130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.668130 (E_RNA) where: Base-Base interactions energy: -47.160 where: short stacking energy: -37.858 Base-Backbone interact. energy: -0.263 local terms energy: -74.244792 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -126.099041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.099041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.099041 (E_RNA) where: Base-Base interactions energy: -58.640 where: short stacking energy: -47.331 Base-Backbone interact. energy: -0.567 local terms energy: -66.892025 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -9.416 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -359.037391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.037391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.037391 (E_RNA) where: Base-Base interactions energy: -240.795 where: short stacking energy: -115.340 Base-Backbone interact. energy: 1.078 local terms energy: -119.320179 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -373.121070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.121070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.121070 (E_RNA) where: Base-Base interactions energy: -255.878 where: short stacking energy: -100.432 Base-Backbone interact. energy: -0.853 local terms energy: -116.390141 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -362.350542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.350542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.350542 (E_RNA) where: Base-Base interactions energy: -245.597 where: short stacking energy: -90.967 Base-Backbone interact. energy: -1.000 local terms energy: -115.753030 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -354.292692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.292692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.292692 (E_RNA) where: Base-Base interactions energy: -250.248 where: short stacking energy: -91.308 Base-Backbone interact. energy: -1.016 local terms energy: -103.028541 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -358.136778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.136778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.136778 (E_RNA) where: Base-Base interactions energy: -242.798 where: short stacking energy: -110.593 Base-Backbone interact. energy: 0.486 local terms energy: -115.824363 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -338.790454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.790454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.790454 (E_RNA) where: Base-Base interactions energy: -238.897 where: short stacking energy: -94.098 Base-Backbone interact. energy: -0.210 local terms energy: -99.682802 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -23.965 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: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -296.181762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.181762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.181762 (E_RNA) where: Base-Base interactions energy: -194.077 where: short stacking energy: -84.834 Base-Backbone interact. energy: -0.120 local terms energy: -101.984306 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -167.737203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.737203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.737203 (E_RNA) where: Base-Base interactions energy: -92.197 where: short stacking energy: -53.566 Base-Backbone interact. energy: -0.063 local terms energy: -75.477173 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -123.159932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.159932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.159932 (E_RNA) where: Base-Base interactions energy: -45.185 where: short stacking energy: -44.232 Base-Backbone interact. energy: 0.295 local terms energy: -78.270004 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -6.735 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: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -120.555627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.555627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.555627 (E_RNA) where: Base-Base interactions energy: -53.324 where: short stacking energy: -44.257 Base-Backbone interact. energy: -0.309 local terms energy: -66.922943 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -357.712903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.712903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.712903 (E_RNA) where: Base-Base interactions energy: -244.090 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.010 local terms energy: -113.612700 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -367.321632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.321632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.321632 (E_RNA) where: Base-Base interactions energy: -255.005 where: short stacking energy: -105.485 Base-Backbone interact. energy: 0.261 local terms energy: -112.577106 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -357.768777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.768777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.768777 (E_RNA) where: Base-Base interactions energy: -250.565 where: short stacking energy: -96.176 Base-Backbone interact. energy: -1.650 local terms energy: -105.553004 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -354.709240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.709240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.709240 (E_RNA) where: Base-Base interactions energy: -246.903 where: short stacking energy: -96.583 Base-Backbone interact. energy: -0.147 local terms energy: -107.659114 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -350.801834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.801834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.801834 (E_RNA) where: Base-Base interactions energy: -246.168 where: short stacking energy: -96.112 Base-Backbone interact. energy: -0.327 local terms energy: -104.307006 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -319.033153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.033153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.033153 (E_RNA) where: Base-Base interactions energy: -217.485 where: short stacking energy: -97.194 Base-Backbone interact. energy: -0.011 local terms energy: -101.537690 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -321.986193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.986193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.986193 (E_RNA) where: Base-Base interactions energy: -225.191 where: short stacking energy: -84.390 Base-Backbone interact. energy: -0.171 local terms energy: -96.623637 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -7.671 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: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -190.745515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.745515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.745515 (E_RNA) where: Base-Base interactions energy: -110.310 where: short stacking energy: -62.064 Base-Backbone interact. energy: -0.027 local terms energy: -80.408059 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -10.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -126.821859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.821859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.821859 (E_RNA) where: Base-Base interactions energy: -69.496 where: short stacking energy: -24.772 Base-Backbone interact. energy: -0.460 local terms energy: -56.866393 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -9.560 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: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -108.388305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.388305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.388305 (E_RNA) where: Base-Base interactions energy: -37.104 where: short stacking energy: -35.375 Base-Backbone interact. energy: -0.846 local terms energy: -70.439011 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -374.296772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.296772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.296772 (E_RNA) where: Base-Base interactions energy: -255.441 where: short stacking energy: -98.352 Base-Backbone interact. energy: -0.857 local terms energy: -117.998091 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -17.138 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: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -356.190835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.190835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.190835 (E_RNA) where: Base-Base interactions energy: -238.916 where: short stacking energy: -112.860 Base-Backbone interact. energy: -0.044 local terms energy: -117.230560 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -33.318 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: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -375.747031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.747031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.747031 (E_RNA) where: Base-Base interactions energy: -263.811 where: short stacking energy: -102.620 Base-Backbone interact. energy: 0.453 local terms energy: -112.389641 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -349.486546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.486546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.486546 (E_RNA) where: Base-Base interactions energy: -243.249 where: short stacking energy: -94.407 Base-Backbone interact. energy: -0.530 local terms energy: -105.706752 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -328.179922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.179922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.179922 (E_RNA) where: Base-Base interactions energy: -223.751 where: short stacking energy: -98.619 Base-Backbone interact. energy: 0.265 local terms energy: -104.693899 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -14.598 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -341.240140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.240140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.240140 (E_RNA) where: Base-Base interactions energy: -241.665 where: short stacking energy: -90.439 Base-Backbone interact. energy: -0.247 local terms energy: -99.327520 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -20.244 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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -329.565987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.565987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.565987 (E_RNA) where: Base-Base interactions energy: -225.988 where: short stacking energy: -94.563 Base-Backbone interact. energy: -2.354 local terms energy: -101.224088 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -25.628 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: 380 Temperature: 1.250000 Total energy: -187.006548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.006548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.006548 (E_RNA) where: Base-Base interactions energy: -112.793 where: short stacking energy: -56.658 Base-Backbone interact. energy: -0.177 local terms energy: -74.036677 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -127.240198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.240198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.240198 (E_RNA) where: Base-Base interactions energy: -68.275 where: short stacking energy: -52.732 Base-Backbone interact. energy: -0.050 local terms energy: -58.915042 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -10.900 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -115.238179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.238179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.238179 (E_RNA) where: Base-Base interactions energy: -33.592 where: short stacking energy: -33.592 Base-Backbone interact. energy: -0.055 local terms energy: -81.591061 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -379.249685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.249685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.249685 (E_RNA) where: Base-Base interactions energy: -264.846 where: short stacking energy: -98.737 Base-Backbone interact. energy: 0.746 local terms energy: -115.149682 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -373.661448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.661448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.661448 (E_RNA) where: Base-Base interactions energy: -251.805 where: short stacking energy: -93.408 Base-Backbone interact. energy: -0.050 local terms energy: -121.806558 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -28.846 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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -353.393440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.393440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.393440 (E_RNA) where: Base-Base interactions energy: -239.899 where: short stacking energy: -109.017 Base-Backbone interact. energy: -0.443 local terms energy: -113.051477 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -31.706 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: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -335.916993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.916993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.916993 (E_RNA) where: Base-Base interactions energy: -233.450 where: short stacking energy: -91.607 Base-Backbone interact. energy: -0.813 local terms energy: -101.654603 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -327.376118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.376118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.376118 (E_RNA) where: Base-Base interactions energy: -223.598 where: short stacking energy: -100.764 Base-Backbone interact. energy: -0.029 local terms energy: -103.749733 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -350.370585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.370585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.370585 (E_RNA) where: Base-Base interactions energy: -245.259 where: short stacking energy: -97.110 Base-Backbone interact. energy: -0.101 local terms energy: -105.011225 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -333.286241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.286241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.286241 (E_RNA) where: Base-Base interactions energy: -233.943 where: short stacking energy: -98.041 Base-Backbone interact. energy: 0.437 local terms energy: -99.780871 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -180.195918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.195918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.195918 (E_RNA) where: Base-Base interactions energy: -97.706 where: short stacking energy: -52.781 Base-Backbone interact. energy: -0.359 local terms energy: -82.131043 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -4.753 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -124.681623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.681623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.681623 (E_RNA) where: Base-Base interactions energy: -46.940 where: short stacking energy: -46.940 Base-Backbone interact. energy: -0.139 local terms energy: -77.603020 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -9.513 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -120.395029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.395029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.395029 (E_RNA) where: Base-Base interactions energy: -50.483 where: short stacking energy: -41.505 Base-Backbone interact. energy: -0.154 local terms energy: -69.758810 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -391.005929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.005929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.005929 (E_RNA) where: Base-Base interactions energy: -275.991 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.695 local terms energy: -114.319938 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -13.966 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: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -373.342247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.342247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.342247 (E_RNA) where: Base-Base interactions energy: -259.010 where: short stacking energy: -104.162 Base-Backbone interact. energy: -0.446 local terms energy: -113.885887 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -347.736647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.736647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.736647 (E_RNA) where: Base-Base interactions energy: -232.710 where: short stacking energy: -110.438 Base-Backbone interact. energy: -1.328 local terms energy: -113.698617 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -339.811095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.811095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.811095 (E_RNA) where: Base-Base interactions energy: -243.202 where: short stacking energy: -91.686 Base-Backbone interact. energy: -0.791 local terms energy: -95.818108 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -12.290 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: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -353.779731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.779731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.779731 (E_RNA) where: Base-Base interactions energy: -248.522 where: short stacking energy: -93.077 Base-Backbone interact. energy: -0.900 local terms energy: -104.357150 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -323.391288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.391288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.391288 (E_RNA) where: Base-Base interactions energy: -215.706 where: short stacking energy: -99.124 Base-Backbone interact. energy: -0.305 local terms energy: -107.380847 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -27.318 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -322.622315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.622315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.622315 (E_RNA) where: Base-Base interactions energy: -215.607 where: short stacking energy: -97.026 Base-Backbone interact. energy: -0.360 local terms energy: -106.655054 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -187.017103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.017103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.017103 (E_RNA) where: Base-Base interactions energy: -111.862 where: short stacking energy: -51.190 Base-Backbone interact. energy: -0.308 local terms energy: -74.847285 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -4.050 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -116.844493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.844493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.844493 (E_RNA) where: Base-Base interactions energy: -40.856 where: short stacking energy: -36.631 Base-Backbone interact. energy: -0.363 local terms energy: -75.626005 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -9.639 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -122.391022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.391022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.391022 (E_RNA) where: Base-Base interactions energy: -45.435 where: short stacking energy: -45.366 Base-Backbone interact. energy: 0.598 local terms energy: -77.553196 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -15.431 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: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -387.650953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.650953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.650953 (E_RNA) where: Base-Base interactions energy: -269.013 where: short stacking energy: -113.462 Base-Backbone interact. energy: -0.439 local terms energy: -118.198610 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -364.998815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.998815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.998815 (E_RNA) where: Base-Base interactions energy: -256.230 where: short stacking energy: -94.443 Base-Backbone interact. energy: -0.979 local terms energy: -107.790053 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -350.182887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.182887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.182887 (E_RNA) where: Base-Base interactions energy: -234.857 where: short stacking energy: -109.353 Base-Backbone interact. energy: 2.598 local terms energy: -117.924549 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.038 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -354.721524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.721524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.721524 (E_RNA) where: Base-Base interactions energy: -246.388 where: short stacking energy: -94.500 Base-Backbone interact. energy: 0.039 local terms energy: -108.372271 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -337.870023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.870023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.870023 (E_RNA) where: Base-Base interactions energy: -235.551 where: short stacking energy: -92.896 Base-Backbone interact. energy: -0.930 local terms energy: -101.388922 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -315.994780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.994780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.994780 (E_RNA) where: Base-Base interactions energy: -215.438 where: short stacking energy: -91.404 Base-Backbone interact. energy: 0.691 local terms energy: -101.248222 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -316.418578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.418578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.418578 (E_RNA) where: Base-Base interactions energy: -213.874 where: short stacking energy: -99.379 Base-Backbone interact. energy: -0.119 local terms energy: -102.424924 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -208.377077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.377077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.377077 (E_RNA) where: Base-Base interactions energy: -122.964 where: short stacking energy: -61.406 Base-Backbone interact. energy: 1.080 local terms energy: -86.493147 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -8.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -123.952270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.952270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.952270 (E_RNA) where: Base-Base interactions energy: -44.085 where: short stacking energy: -39.312 Base-Backbone interact. energy: -0.929 local terms energy: -78.937785 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -118.134210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.134210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.134210 (E_RNA) where: Base-Base interactions energy: -36.088 where: short stacking energy: -35.103 Base-Backbone interact. energy: -0.124 local terms energy: -81.921867 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -388.874031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.874031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.874031 (E_RNA) where: Base-Base interactions energy: -276.040 where: short stacking energy: -113.467 Base-Backbone interact. energy: -0.533 local terms energy: -112.300672 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -16.005 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: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -370.072537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.072537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.072537 (E_RNA) where: Base-Base interactions energy: -264.498 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.336 local terms energy: -105.238668 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -363.907611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.907611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.907611 (E_RNA) where: Base-Base interactions energy: -261.536 where: short stacking energy: -94.285 Base-Backbone interact. energy: -0.483 local terms energy: -101.888386 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -340.050736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.050736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.050736 (E_RNA) where: Base-Base interactions energy: -229.075 where: short stacking energy: -101.012 Base-Backbone interact. energy: -1.701 local terms energy: -109.274528 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -328.254266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.254266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.254266 (E_RNA) where: Base-Base interactions energy: -226.614 where: short stacking energy: -103.909 Base-Backbone interact. energy: 0.779 local terms energy: -102.419310 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -321.663066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.663066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.663066 (E_RNA) where: Base-Base interactions energy: -227.854 where: short stacking energy: -92.698 Base-Backbone interact. energy: -0.550 local terms energy: -93.259145 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -308.956940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.956940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.956940 (E_RNA) where: Base-Base interactions energy: -214.941 where: short stacking energy: -81.753 Base-Backbone interact. energy: -0.076 local terms energy: -93.939786 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -205.776917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.776917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.776917 (E_RNA) where: Base-Base interactions energy: -127.473 where: short stacking energy: -55.540 Base-Backbone interact. energy: -0.059 local terms energy: -78.244594 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -8.085 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: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -117.539153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.539153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.539153 (E_RNA) where: Base-Base interactions energy: -36.776 where: short stacking energy: -32.846 Base-Backbone interact. energy: -0.255 local terms energy: -80.508953 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -110.055698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.055698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.055698 (E_RNA) where: Base-Base interactions energy: -35.163 where: short stacking energy: -32.404 Base-Backbone interact. energy: -0.509 local terms energy: -74.383789 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -385.463206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.463206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.463206 (E_RNA) where: Base-Base interactions energy: -267.252 where: short stacking energy: -107.718 Base-Backbone interact. energy: 0.617 local terms energy: -118.827569 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -18.953 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -373.669135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.669135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.669135 (E_RNA) where: Base-Base interactions energy: -263.212 where: short stacking energy: -99.200 Base-Backbone interact. energy: -1.688 local terms energy: -108.769488 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -19.403 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: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -366.614002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.614002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.614002 (E_RNA) where: Base-Base interactions energy: -252.090 where: short stacking energy: -96.661 Base-Backbone interact. energy: 0.312 local terms energy: -114.836325 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -26.942 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -339.342635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.342635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.342635 (E_RNA) where: Base-Base interactions energy: -225.069 where: short stacking energy: -103.377 Base-Backbone interact. energy: -0.245 local terms energy: -114.029581 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -332.634888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.634888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.634888 (E_RNA) where: Base-Base interactions energy: -234.008 where: short stacking energy: -106.483 Base-Backbone interact. energy: 0.282 local terms energy: -98.909098 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -32.850 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -311.224954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.224954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.224954 (E_RNA) where: Base-Base interactions energy: -199.560 where: short stacking energy: -85.305 Base-Backbone interact. energy: -1.174 local terms energy: -110.491888 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -310.036645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.036645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.036645 (E_RNA) where: Base-Base interactions energy: -207.081 where: short stacking energy: -93.363 Base-Backbone interact. energy: -0.533 local terms energy: -102.422727 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -24.980 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: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -170.702353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.702353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.702353 (E_RNA) where: Base-Base interactions energy: -100.078 where: short stacking energy: -54.576 Base-Backbone interact. energy: 4.969 local terms energy: -75.593355 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -10.488 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: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -121.423807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.423807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.423807 (E_RNA) where: Base-Base interactions energy: -47.206 where: short stacking energy: -43.002 Base-Backbone interact. energy: -1.310 local terms energy: -72.907113 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -118.810471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.810471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.810471 (E_RNA) where: Base-Base interactions energy: -37.871 where: short stacking energy: -37.871 Base-Backbone interact. energy: -0.121 local terms energy: -80.819004 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -385.944201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.944201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.944201 (E_RNA) where: Base-Base interactions energy: -267.773 where: short stacking energy: -102.859 Base-Backbone interact. energy: -0.540 local terms energy: -117.631343 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -27.022 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -369.340396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.340396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.340396 (E_RNA) where: Base-Base interactions energy: -255.580 where: short stacking energy: -96.227 Base-Backbone interact. energy: 0.237 local terms energy: -113.998005 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -22.521 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -364.859023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.859023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.859023 (E_RNA) where: Base-Base interactions energy: -250.132 where: short stacking energy: -103.249 Base-Backbone interact. energy: -0.175 local terms energy: -114.551655 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -339.642430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.642430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.642430 (E_RNA) where: Base-Base interactions energy: -234.731 where: short stacking energy: -102.702 Base-Backbone interact. energy: -0.250 local terms energy: -104.661515 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -11.599 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: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -316.875589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.875589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.875589 (E_RNA) where: Base-Base interactions energy: -202.553 where: short stacking energy: -89.089 Base-Backbone interact. energy: -1.150 local terms energy: -113.173046 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -332.403301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.403301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.403301 (E_RNA) where: Base-Base interactions energy: -234.565 where: short stacking energy: -91.784 Base-Backbone interact. energy: -0.825 local terms energy: -97.013249 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -301.785046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.785046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.785046 (E_RNA) where: Base-Base interactions energy: -197.472 where: short stacking energy: -84.828 Base-Backbone interact. energy: -0.206 local terms energy: -104.106200 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -179.301957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.301957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.301957 (E_RNA) where: Base-Base interactions energy: -99.160 where: short stacking energy: -48.402 Base-Backbone interact. energy: -0.589 local terms energy: -79.552640 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -131.968971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.968971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.968971 (E_RNA) where: Base-Base interactions energy: -60.293 where: short stacking energy: -55.760 Base-Backbone interact. energy: -0.203 local terms energy: -71.473369 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -119.002233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.002233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.002233 (E_RNA) where: Base-Base interactions energy: -47.330 where: short stacking energy: -41.405 Base-Backbone interact. energy: -0.227 local terms energy: -71.445065 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -6.719 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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -385.760278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.760278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.760278 (E_RNA) where: Base-Base interactions energy: -271.409 where: short stacking energy: -110.268 Base-Backbone interact. energy: -0.215 local terms energy: -114.136919 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -29.771 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: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -377.616064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.616064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.616064 (E_RNA) where: Base-Base interactions energy: -268.126 where: short stacking energy: -101.999 Base-Backbone interact. energy: -0.029 local terms energy: -109.461011 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -14.957 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: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -363.497612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.497612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.497612 (E_RNA) where: Base-Base interactions energy: -258.314 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.250 local terms energy: -104.933858 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -329.364327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.364327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.364327 (E_RNA) where: Base-Base interactions energy: -214.094 where: short stacking energy: -85.686 Base-Backbone interact. energy: -0.096 local terms energy: -115.173641 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -18.862 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: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -339.312809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.312809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.312809 (E_RNA) where: Base-Base interactions energy: -233.341 where: short stacking energy: -106.439 Base-Backbone interact. energy: -0.092 local terms energy: -105.879326 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -28.638 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: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -343.949356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.949356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.949356 (E_RNA) where: Base-Base interactions energy: -243.457 where: short stacking energy: -99.530 Base-Backbone interact. energy: -1.503 local terms energy: -98.989928 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -271.796351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.796351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.796351 (E_RNA) where: Base-Base interactions energy: -180.772 where: short stacking energy: -74.445 Base-Backbone interact. energy: -0.179 local terms energy: -90.845912 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -191.999243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.999243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.999243 (E_RNA) where: Base-Base interactions energy: -107.305 where: short stacking energy: -55.732 Base-Backbone interact. energy: 0.417 local terms energy: -85.110372 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -118.841743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.841743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.841743 (E_RNA) where: Base-Base interactions energy: -50.402 where: short stacking energy: -43.197 Base-Backbone interact. energy: -0.016 local terms energy: -68.424120 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -113.660068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.660068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.660068 (E_RNA) where: Base-Base interactions energy: -30.086 where: short stacking energy: -30.086 Base-Backbone interact. energy: -0.184 local terms energy: -83.390335 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -3.222 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: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -383.205752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.205752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.205752 (E_RNA) where: Base-Base interactions energy: -270.553 where: short stacking energy: -106.914 Base-Backbone interact. energy: -0.277 local terms energy: -112.375989 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -10.850 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: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -373.926751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.926751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.926751 (E_RNA) where: Base-Base interactions energy: -266.504 where: short stacking energy: -100.828 Base-Backbone interact. energy: 0.482 local terms energy: -107.904368 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -353.369446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.369446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.369446 (E_RNA) where: Base-Base interactions energy: -248.031 where: short stacking energy: -95.110 Base-Backbone interact. energy: 0.120 local terms energy: -105.457801 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -14.190 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: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -330.105933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.105933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.105933 (E_RNA) where: Base-Base interactions energy: -219.950 where: short stacking energy: -93.388 Base-Backbone interact. energy: -0.160 local terms energy: -109.995655 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -16.852 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: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -345.554088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.554088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.554088 (E_RNA) where: Base-Base interactions energy: -237.515 where: short stacking energy: -93.929 Base-Backbone interact. energy: -0.366 local terms energy: -107.673084 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -13.275 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -321.732085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.732085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.732085 (E_RNA) where: Base-Base interactions energy: -218.785 where: short stacking energy: -95.442 Base-Backbone interact. energy: -0.283 local terms energy: -102.664062 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -264.407980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.407980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.407980 (E_RNA) where: Base-Base interactions energy: -162.889 where: short stacking energy: -81.779 Base-Backbone interact. energy: -0.136 local terms energy: -101.382557 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -19.146 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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -209.760738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.760738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.760738 (E_RNA) where: Base-Base interactions energy: -135.730 where: short stacking energy: -57.675 Base-Backbone interact. energy: 0.976 local terms energy: -75.006077 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -135.804405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.804405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.804405 (E_RNA) where: Base-Base interactions energy: -56.094 where: short stacking energy: -38.911 Base-Backbone interact. energy: -0.227 local terms energy: -79.482857 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: 0.645 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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -110.371215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.371215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.371215 (E_RNA) where: Base-Base interactions energy: -39.867 where: short stacking energy: -33.354 Base-Backbone interact. energy: 3.198 local terms energy: -73.702215 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -396.917634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.917634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.917634 (E_RNA) where: Base-Base interactions energy: -277.195 where: short stacking energy: -109.312 Base-Backbone interact. energy: -0.299 local terms energy: -119.423100 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -363.687117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.687117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.687117 (E_RNA) where: Base-Base interactions energy: -257.981 where: short stacking energy: -95.545 Base-Backbone interact. energy: -0.206 local terms energy: -105.500013 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -365.613989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.613989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.613989 (E_RNA) where: Base-Base interactions energy: -255.223 where: short stacking energy: -103.360 Base-Backbone interact. energy: 1.621 local terms energy: -112.011268 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -18.597 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: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -329.858984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.858984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.858984 (E_RNA) where: Base-Base interactions energy: -222.270 where: short stacking energy: -90.744 Base-Backbone interact. energy: -0.169 local terms energy: -107.419761 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -342.778610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.778610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.778610 (E_RNA) where: Base-Base interactions energy: -237.661 where: short stacking energy: -98.288 Base-Backbone interact. energy: -0.274 local terms energy: -104.843849 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -331.083828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.083828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.083828 (E_RNA) where: Base-Base interactions energy: -224.208 where: short stacking energy: -99.943 Base-Backbone interact. energy: -0.820 local terms energy: -106.055296 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -15.496 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: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -245.279972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.279972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.279972 (E_RNA) where: Base-Base interactions energy: -151.324 where: short stacking energy: -70.511 Base-Backbone interact. energy: -0.030 local terms energy: -93.925475 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -228.471128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.471128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.471128 (E_RNA) where: Base-Base interactions energy: -141.918 where: short stacking energy: -75.176 Base-Backbone interact. energy: -0.501 local terms energy: -86.052893 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -130.136071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.136071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.136071 (E_RNA) where: Base-Base interactions energy: -56.453 where: short stacking energy: -44.700 Base-Backbone interact. energy: -0.433 local terms energy: -73.249594 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -124.393794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.393794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.393794 (E_RNA) where: Base-Base interactions energy: -44.060 where: short stacking energy: -44.060 Base-Backbone interact. energy: -0.110 local terms energy: -80.223517 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -388.175111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.175111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.175111 (E_RNA) where: Base-Base interactions energy: -274.076 where: short stacking energy: -116.419 Base-Backbone interact. energy: -0.122 local terms energy: -113.977261 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -379.163644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.163644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.163644 (E_RNA) where: Base-Base interactions energy: -263.401 where: short stacking energy: -99.794 Base-Backbone interact. energy: -0.387 local terms energy: -115.375648 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -355.507188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.507188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.507188 (E_RNA) where: Base-Base interactions energy: -249.256 where: short stacking energy: -94.892 Base-Backbone interact. energy: -0.550 local terms energy: -105.701116 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -343.167034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.167034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.167034 (E_RNA) where: Base-Base interactions energy: -229.701 where: short stacking energy: -104.582 Base-Backbone interact. energy: -0.051 local terms energy: -113.415158 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -337.547367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.547367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.547367 (E_RNA) where: Base-Base interactions energy: -231.234 where: short stacking energy: -87.033 Base-Backbone interact. energy: -0.240 local terms energy: -106.073235 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -310.820517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.820517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.820517 (E_RNA) where: Base-Base interactions energy: -208.749 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.278 local terms energy: -101.793440 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -12.282 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -247.413047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.413047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.413047 (E_RNA) where: Base-Base interactions energy: -156.306 where: short stacking energy: -83.527 Base-Backbone interact. energy: 0.680 local terms energy: -91.787593 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -198.441293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.441293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.441293 (E_RNA) where: Base-Base interactions energy: -106.368 where: short stacking energy: -65.330 Base-Backbone interact. energy: -0.185 local terms energy: -91.888369 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -125.854428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.854428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.854428 (E_RNA) where: Base-Base interactions energy: -56.397 where: short stacking energy: -27.324 Base-Backbone interact. energy: -0.431 local terms energy: -69.026949 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: 4.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -110.761691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.761691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.761691 (E_RNA) where: Base-Base interactions energy: -49.718 where: short stacking energy: -26.518 Base-Backbone interact. energy: -0.402 local terms energy: -60.641447 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -382.613358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.613358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.613358 (E_RNA) where: Base-Base interactions energy: -265.212 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.651 local terms energy: -116.750729 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -27.409 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -378.331533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.331533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.331533 (E_RNA) where: Base-Base interactions energy: -260.889 where: short stacking energy: -98.362 Base-Backbone interact. energy: 0.118 local terms energy: -117.560536 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -366.973701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.973701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.973701 (E_RNA) where: Base-Base interactions energy: -253.487 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.366 local terms energy: -113.120943 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -343.173819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173819 (E_RNA) where: Base-Base interactions energy: -234.827 where: short stacking energy: -95.050 Base-Backbone interact. energy: -0.951 local terms energy: -107.396689 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -332.170037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.170037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.170037 (E_RNA) where: Base-Base interactions energy: -229.348 where: short stacking energy: -94.850 Base-Backbone interact. energy: -0.227 local terms energy: -102.595098 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -317.629085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.629085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.629085 (E_RNA) where: Base-Base interactions energy: -219.284 where: short stacking energy: -100.518 Base-Backbone interact. energy: -0.145 local terms energy: -98.199790 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -257.003231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.003231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.003231 (E_RNA) where: Base-Base interactions energy: -158.452 where: short stacking energy: -85.295 Base-Backbone interact. energy: -0.366 local terms energy: -98.185441 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -191.470831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.470831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.470831 (E_RNA) where: Base-Base interactions energy: -103.298 where: short stacking energy: -65.325 Base-Backbone interact. energy: 0.171 local terms energy: -88.343607 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -133.460779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.460779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.460779 (E_RNA) where: Base-Base interactions energy: -60.245 where: short stacking energy: -37.811 Base-Backbone interact. energy: -0.224 local terms energy: -72.992122 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -107.012669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.012669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.012669 (E_RNA) where: Base-Base interactions energy: -31.468 where: short stacking energy: -27.297 Base-Backbone interact. energy: -0.473 local terms energy: -75.071203 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -1.191 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: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -390.998370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.998370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998370 (E_RNA) where: Base-Base interactions energy: -272.259 where: short stacking energy: -112.538 Base-Backbone interact. energy: -0.382 local terms energy: -118.356880 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -17.949 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: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -365.160642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.160642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.160642 (E_RNA) where: Base-Base interactions energy: -253.305 where: short stacking energy: -95.757 Base-Backbone interact. energy: -1.265 local terms energy: -110.591123 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -350.372190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.372190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.372190 (E_RNA) where: Base-Base interactions energy: -241.250 where: short stacking energy: -99.029 Base-Backbone interact. energy: -0.490 local terms energy: -108.631452 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -16.285 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: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -350.702780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.702780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.702780 (E_RNA) where: Base-Base interactions energy: -244.149 where: short stacking energy: -89.175 Base-Backbone interact. energy: -0.226 local terms energy: -106.327388 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -18.732 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: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -319.620465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.620465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.620465 (E_RNA) where: Base-Base interactions energy: -221.732 where: short stacking energy: -101.624 Base-Backbone interact. energy: -0.378 local terms energy: -97.510423 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -316.419220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.419220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.419220 (E_RNA) where: Base-Base interactions energy: -215.189 where: short stacking energy: -95.331 Base-Backbone interact. energy: 0.178 local terms energy: -101.408273 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -26.359 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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -269.581363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.581363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.581363 (E_RNA) where: Base-Base interactions energy: -174.887 where: short stacking energy: -81.504 Base-Backbone interact. energy: 3.081 local terms energy: -97.775405 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -208.485885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.485885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.485885 (E_RNA) where: Base-Base interactions energy: -135.965 where: short stacking energy: -57.440 Base-Backbone interact. energy: 0.577 local terms energy: -73.097144 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -120.969383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.969383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.969383 (E_RNA) where: Base-Base interactions energy: -55.368 where: short stacking energy: -29.910 Base-Backbone interact. energy: -0.456 local terms energy: -65.145719 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -115.467243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.467243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.467243 (E_RNA) where: Base-Base interactions energy: -42.557 where: short stacking energy: -31.407 Base-Backbone interact. energy: -0.409 local terms energy: -72.500557 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -3.561 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: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -388.881641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.881641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.881641 (E_RNA) where: Base-Base interactions energy: -271.167 where: short stacking energy: -114.947 Base-Backbone interact. energy: -0.578 local terms energy: -117.136367 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -373.012030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.012030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.012030 (E_RNA) where: Base-Base interactions energy: -254.353 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.189 local terms energy: -118.469576 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -353.043265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.043265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.043265 (E_RNA) where: Base-Base interactions energy: -238.605 where: short stacking energy: -100.673 Base-Backbone interact. energy: -0.118 local terms energy: -114.320323 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -17.216 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: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -344.588340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.588340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.588340 (E_RNA) where: Base-Base interactions energy: -227.382 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.278 local terms energy: -116.928363 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -28.038 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: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -352.823960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.823960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.823960 (E_RNA) where: Base-Base interactions energy: -249.059 where: short stacking energy: -92.593 Base-Backbone interact. energy: -0.035 local terms energy: -103.729420 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -318.083329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.083329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.083329 (E_RNA) where: Base-Base interactions energy: -214.710 where: short stacking energy: -98.019 Base-Backbone interact. energy: -0.078 local terms energy: -103.295328 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -247.837048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.837048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.837048 (E_RNA) where: Base-Base interactions energy: -156.555 where: short stacking energy: -68.913 Base-Backbone interact. energy: 1.288 local terms energy: -92.569589 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -203.436129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.436129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.436129 (E_RNA) where: Base-Base interactions energy: -121.592 where: short stacking energy: -61.442 Base-Backbone interact. energy: -0.199 local terms energy: -81.644743 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -11.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -120.640168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.640168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.640168 (E_RNA) where: Base-Base interactions energy: -52.235 where: short stacking energy: -49.580 Base-Backbone interact. energy: -0.380 local terms energy: -68.024947 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -111.524155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.524155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.524155 (E_RNA) where: Base-Base interactions energy: -52.367 where: short stacking energy: -35.399 Base-Backbone interact. energy: 1.150 local terms energy: -60.307023 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -379.832961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.832961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.832961 (E_RNA) where: Base-Base interactions energy: -264.156 where: short stacking energy: -100.251 Base-Backbone interact. energy: -0.177 local terms energy: -115.499676 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -27.254 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: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -377.352347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.352347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.352347 (E_RNA) where: Base-Base interactions energy: -256.302 where: short stacking energy: -98.747 Base-Backbone interact. energy: -0.521 local terms energy: -120.529043 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -28.443 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -343.739058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.739058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.739058 (E_RNA) where: Base-Base interactions energy: -240.114 where: short stacking energy: -97.432 Base-Backbone interact. energy: 0.126 local terms energy: -103.751497 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -14.170 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: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -333.696671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.696671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.696671 (E_RNA) where: Base-Base interactions energy: -223.299 where: short stacking energy: -100.945 Base-Backbone interact. energy: -0.125 local terms energy: -110.273053 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -336.661601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.661601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.661601 (E_RNA) where: Base-Base interactions energy: -219.976 where: short stacking energy: -93.851 Base-Backbone interact. energy: -1.140 local terms energy: -115.545626 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -337.461543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.461543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.461543 (E_RNA) where: Base-Base interactions energy: -241.301 where: short stacking energy: -86.991 Base-Backbone interact. energy: -0.286 local terms energy: -95.873708 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -246.309353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.309353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.309353 (E_RNA) where: Base-Base interactions energy: -162.708 where: short stacking energy: -73.428 Base-Backbone interact. energy: -0.209 local terms energy: -83.392121 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -193.311772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.311772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.311772 (E_RNA) where: Base-Base interactions energy: -108.426 where: short stacking energy: -54.123 Base-Backbone interact. energy: -0.334 local terms energy: -84.551775 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -6.527 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: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -133.488833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.488833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.488833 (E_RNA) where: Base-Base interactions energy: -71.114 where: short stacking energy: -48.748 Base-Backbone interact. energy: 0.851 local terms energy: -63.225096 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -102.835210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.835210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.835210 (E_RNA) where: Base-Base interactions energy: -50.144 where: short stacking energy: -21.762 Base-Backbone interact. energy: 0.139 local terms energy: -52.830035 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: 10.959 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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -369.115705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.115705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.115705 (E_RNA) where: Base-Base interactions energy: -259.448 where: short stacking energy: -100.132 Base-Backbone interact. energy: 0.257 local terms energy: -109.924473 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -26.724 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: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -372.297593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.297593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.297593 (E_RNA) where: Base-Base interactions energy: -258.718 where: short stacking energy: -110.490 Base-Backbone interact. energy: -0.335 local terms energy: -113.245276 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -13.617 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -337.806388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.806388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.806388 (E_RNA) where: Base-Base interactions energy: -229.981 where: short stacking energy: -94.682 Base-Backbone interact. energy: -0.015 local terms energy: -107.810113 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -334.641862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.641862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.641862 (E_RNA) where: Base-Base interactions energy: -223.011 where: short stacking energy: -97.967 Base-Backbone interact. energy: 0.910 local terms energy: -112.540737 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -317.191626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.191626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.191626 (E_RNA) where: Base-Base interactions energy: -222.123 where: short stacking energy: -83.804 Base-Backbone interact. energy: -0.031 local terms energy: -95.037150 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -330.548560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.548560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.548560 (E_RNA) where: Base-Base interactions energy: -235.328 where: short stacking energy: -88.265 Base-Backbone interact. energy: -0.502 local terms energy: -94.719221 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -270.452208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.452208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.452208 (E_RNA) where: Base-Base interactions energy: -175.779 where: short stacking energy: -90.422 Base-Backbone interact. energy: -0.046 local terms energy: -94.627483 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -217.752296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.752296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.752296 (E_RNA) where: Base-Base interactions energy: -134.551 where: short stacking energy: -58.975 Base-Backbone interact. energy: -0.204 local terms energy: -82.996415 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -12.488 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: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -131.988413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.988413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.988413 (E_RNA) where: Base-Base interactions energy: -39.762 where: short stacking energy: -39.762 Base-Backbone interact. energy: -0.577 local terms energy: -91.649237 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -117.893575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.893575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.893575 (E_RNA) where: Base-Base interactions energy: -52.904 where: short stacking energy: -25.847 Base-Backbone interact. energy: -0.463 local terms energy: -64.526602 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: 3.849 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: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -389.801974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.801974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.801974 (E_RNA) where: Base-Base interactions energy: -280.162 where: short stacking energy: -112.913 Base-Backbone interact. energy: -0.396 local terms energy: -109.243403 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -371.209719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.209719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.209719 (E_RNA) where: Base-Base interactions energy: -260.815 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.369 local terms energy: -110.025858 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -15.240 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: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -335.681290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.681290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.681290 (E_RNA) where: Base-Base interactions energy: -232.148 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.406 local terms energy: -103.127252 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -334.469039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.469039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.469039 (E_RNA) where: Base-Base interactions energy: -230.682 where: short stacking energy: -101.944 Base-Backbone interact. energy: 0.818 local terms energy: -104.605313 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -12.927 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: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -336.002417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.002417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.002417 (E_RNA) where: Base-Base interactions energy: -233.286 where: short stacking energy: -82.633 Base-Backbone interact. energy: -0.306 local terms energy: -102.409713 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -315.935063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.935063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.935063 (E_RNA) where: Base-Base interactions energy: -208.451 where: short stacking energy: -90.489 Base-Backbone interact. energy: -0.073 local terms energy: -107.410492 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -260.799427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.799427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.799427 (E_RNA) where: Base-Base interactions energy: -170.058 where: short stacking energy: -69.425 Base-Backbone interact. energy: -0.891 local terms energy: -89.850112 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -232.188760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.188760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.188760 (E_RNA) where: Base-Base interactions energy: -153.847 where: short stacking energy: -61.711 Base-Backbone interact. energy: -0.243 local terms energy: -78.097901 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -178.385040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.385040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.385040 (E_RNA) where: Base-Base interactions energy: -113.459 where: short stacking energy: -64.551 Base-Backbone interact. energy: 0.249 local terms energy: -65.174908 where: bonds (distance) C4'-P energy: -8.519 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -120.054266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.054266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.054266 (E_RNA) where: Base-Base interactions energy: -49.825 where: short stacking energy: -43.643 Base-Backbone interact. energy: -0.737 local terms energy: -69.492522 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -388.212035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.212035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.212035 (E_RNA) where: Base-Base interactions energy: -271.924 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.456 local terms energy: -115.831557 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -28.345 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -373.492248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.492248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.492248 (E_RNA) where: Base-Base interactions energy: -264.063 where: short stacking energy: -106.710 Base-Backbone interact. energy: -0.251 local terms energy: -109.178234 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -341.309674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.309674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.309674 (E_RNA) where: Base-Base interactions energy: -234.008 where: short stacking energy: -96.977 Base-Backbone interact. energy: -1.393 local terms energy: -105.908106 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -345.563744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.563744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.563744 (E_RNA) where: Base-Base interactions energy: -241.687 where: short stacking energy: -91.644 Base-Backbone interact. energy: -0.650 local terms energy: -103.226842 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -328.683399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.683399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683399 (E_RNA) where: Base-Base interactions energy: -219.032 where: short stacking energy: -89.148 Base-Backbone interact. energy: 0.158 local terms energy: -109.809237 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -23.440 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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -318.255035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.255035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.255035 (E_RNA) where: Base-Base interactions energy: -219.469 where: short stacking energy: -92.725 Base-Backbone interact. energy: -0.180 local terms energy: -98.606356 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -277.101359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.101359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.101359 (E_RNA) where: Base-Base interactions energy: -174.233 where: short stacking energy: -79.108 Base-Backbone interact. energy: 0.239 local terms energy: -103.107117 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -21.472 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -225.103487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.103487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.103487 (E_RNA) where: Base-Base interactions energy: -146.507 where: short stacking energy: -64.676 Base-Backbone interact. energy: -0.240 local terms energy: -78.356004 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -192.912719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.912719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.912719 (E_RNA) where: Base-Base interactions energy: -116.414 where: short stacking energy: -56.417 Base-Backbone interact. energy: -0.117 local terms energy: -76.382093 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -3.445 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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -131.692419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.692419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.692419 (E_RNA) where: Base-Base interactions energy: -53.792 where: short stacking energy: -50.135 Base-Backbone interact. energy: -0.491 local terms energy: -77.410234 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -372.562389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.562389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.562389 (E_RNA) where: Base-Base interactions energy: -263.166 where: short stacking energy: -101.275 Base-Backbone interact. energy: -0.672 local terms energy: -108.725116 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -382.696703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.696703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.696703 (E_RNA) where: Base-Base interactions energy: -260.801 where: short stacking energy: -100.052 Base-Backbone interact. energy: -1.233 local terms energy: -120.662025 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -345.546471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.546471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.546471 (E_RNA) where: Base-Base interactions energy: -225.385 where: short stacking energy: -104.231 Base-Backbone interact. energy: -0.394 local terms energy: -119.767462 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -352.799571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.799571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.799571 (E_RNA) where: Base-Base interactions energy: -246.818 where: short stacking energy: -97.471 Base-Backbone interact. energy: -0.407 local terms energy: -105.574996 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -23.451 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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -328.517336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.517336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.517336 (E_RNA) where: Base-Base interactions energy: -222.421 where: short stacking energy: -90.164 Base-Backbone interact. energy: -1.402 local terms energy: -104.694199 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -15.499 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -323.990765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.990765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.990765 (E_RNA) where: Base-Base interactions energy: -225.070 where: short stacking energy: -82.229 Base-Backbone interact. energy: -0.320 local terms energy: -98.600733 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -270.765726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.765726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.765726 (E_RNA) where: Base-Base interactions energy: -176.116 where: short stacking energy: -72.334 Base-Backbone interact. energy: 0.133 local terms energy: -94.782882 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -254.203655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.203655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.203655 (E_RNA) where: Base-Base interactions energy: -173.417 where: short stacking energy: -66.656 Base-Backbone interact. energy: -0.329 local terms energy: -80.457586 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -183.842333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.842333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.842333 (E_RNA) where: Base-Base interactions energy: -107.664 where: short stacking energy: -57.469 Base-Backbone interact. energy: -0.371 local terms energy: -75.807268 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -11.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -133.004318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.004318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.004318 (E_RNA) where: Base-Base interactions energy: -62.141 where: short stacking energy: -44.453 Base-Backbone interact. energy: -0.293 local terms energy: -70.569729 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -375.294453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.294453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.294453 (E_RNA) where: Base-Base interactions energy: -261.304 where: short stacking energy: -103.236 Base-Backbone interact. energy: -0.949 local terms energy: -113.041257 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -352.389243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.389243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.389243 (E_RNA) where: Base-Base interactions energy: -240.199 where: short stacking energy: -115.500 Base-Backbone interact. energy: -0.891 local terms energy: -111.299895 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -376.120059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.120059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.120059 (E_RNA) where: Base-Base interactions energy: -265.678 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.265 local terms energy: -110.177469 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -10.963 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -353.909711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.909711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.909711 (E_RNA) where: Base-Base interactions energy: -246.512 where: short stacking energy: -94.380 Base-Backbone interact. energy: -0.322 local terms energy: -107.075375 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -9.819 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: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -338.583893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.583893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.583893 (E_RNA) where: Base-Base interactions energy: -222.073 where: short stacking energy: -92.473 Base-Backbone interact. energy: -0.279 local terms energy: -116.231703 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -329.159180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.159180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.159180 (E_RNA) where: Base-Base interactions energy: -228.591 where: short stacking energy: -102.050 Base-Backbone interact. energy: -0.054 local terms energy: -100.514432 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -16.162 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: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -245.069534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.069534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.069534 (E_RNA) where: Base-Base interactions energy: -161.353 where: short stacking energy: -77.469 Base-Backbone interact. energy: -0.454 local terms energy: -83.262322 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -248.627772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.627772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.627772 (E_RNA) where: Base-Base interactions energy: -163.506 where: short stacking energy: -84.984 Base-Backbone interact. energy: -0.247 local terms energy: -84.874711 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -122.204668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.204668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.204668 (E_RNA) where: Base-Base interactions energy: -59.723 where: short stacking energy: -35.663 Base-Backbone interact. energy: -0.118 local terms energy: -62.363206 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: 0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -118.821817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.821817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.821817 (E_RNA) where: Base-Base interactions energy: -58.183 where: short stacking energy: -27.688 Base-Backbone interact. energy: 1.594 local terms energy: -62.232356 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -380.683070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.683070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.683070 (E_RNA) where: Base-Base interactions energy: -265.763 where: short stacking energy: -100.276 Base-Backbone interact. energy: -0.568 local terms energy: -114.352346 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -25.744 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -346.470616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.470616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.470616 (E_RNA) where: Base-Base interactions energy: -230.944 where: short stacking energy: -102.289 Base-Backbone interact. energy: -0.094 local terms energy: -115.433221 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -20.204 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: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -361.830696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.830696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.830696 (E_RNA) where: Base-Base interactions energy: -246.620 where: short stacking energy: -91.187 Base-Backbone interact. energy: -0.817 local terms energy: -114.394294 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -22.457 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: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -365.444795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.444795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.444795 (E_RNA) where: Base-Base interactions energy: -251.167 where: short stacking energy: -97.592 Base-Backbone interact. energy: -1.332 local terms energy: -112.946104 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -340.847616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.847616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.847616 (E_RNA) where: Base-Base interactions energy: -236.662 where: short stacking energy: -92.870 Base-Backbone interact. energy: -0.407 local terms energy: -103.778505 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -317.507379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.507379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.507379 (E_RNA) where: Base-Base interactions energy: -210.523 where: short stacking energy: -101.529 Base-Backbone interact. energy: -0.007 local terms energy: -106.976915 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -257.164078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.164078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.164078 (E_RNA) where: Base-Base interactions energy: -165.949 where: short stacking energy: -71.394 Base-Backbone interact. energy: 0.904 local terms energy: -92.118805 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -180.433715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.433715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.433715 (E_RNA) where: Base-Base interactions energy: -99.510 where: short stacking energy: -46.724 Base-Backbone interact. energy: -1.419 local terms energy: -79.505499 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -116.253543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.253543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.253543 (E_RNA) where: Base-Base interactions energy: -38.770 where: short stacking energy: -38.770 Base-Backbone interact. energy: -0.348 local terms energy: -77.135688 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -114.097188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.097188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.097188 (E_RNA) where: Base-Base interactions energy: -42.933 where: short stacking energy: -42.933 Base-Backbone interact. energy: -0.172 local terms energy: -70.992154 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -375.414983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.414983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.414983 (E_RNA) where: Base-Base interactions energy: -261.301 where: short stacking energy: -102.567 Base-Backbone interact. energy: -0.065 local terms energy: -114.049586 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -19.366 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: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -371.644654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.644654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.644654 (E_RNA) where: Base-Base interactions energy: -249.006 where: short stacking energy: -96.505 Base-Backbone interact. energy: -1.181 local terms energy: -121.457996 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -330.124847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.124847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.124847 (E_RNA) where: Base-Base interactions energy: -223.299 where: short stacking energy: -89.527 Base-Backbone interact. energy: -0.280 local terms energy: -106.545757 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -373.557598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.557598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.557598 (E_RNA) where: Base-Base interactions energy: -268.780 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.741 local terms energy: -104.036692 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -341.113284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.113284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.113284 (E_RNA) where: Base-Base interactions energy: -228.969 where: short stacking energy: -80.780 Base-Backbone interact. energy: -0.159 local terms energy: -111.985666 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -329.918445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.918445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.918445 (E_RNA) where: Base-Base interactions energy: -219.846 where: short stacking energy: -90.894 Base-Backbone interact. energy: -0.022 local terms energy: -110.050414 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -264.499668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.499668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.499668 (E_RNA) where: Base-Base interactions energy: -163.515 where: short stacking energy: -79.263 Base-Backbone interact. energy: -0.038 local terms energy: -100.946749 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -209.382000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.382000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.382000 (E_RNA) where: Base-Base interactions energy: -120.521 where: short stacking energy: -59.623 Base-Backbone interact. energy: -0.173 local terms energy: -88.687675 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -15.081 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: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -120.992414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.992414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.992414 (E_RNA) where: Base-Base interactions energy: -51.382 where: short stacking energy: -42.001 Base-Backbone interact. energy: 1.103 local terms energy: -70.713567 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -5.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -117.050605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.050605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.050605 (E_RNA) where: Base-Base interactions energy: -53.842 where: short stacking energy: -44.095 Base-Backbone interact. energy: -0.107 local terms energy: -63.101785 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -3.989 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: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -377.341310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.341310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.341310 (E_RNA) where: Base-Base interactions energy: -261.374 where: short stacking energy: -101.609 Base-Backbone interact. energy: -0.366 local terms energy: -115.601997 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -377.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.671079 (E_RNA) where: Base-Base interactions energy: -263.772 where: short stacking energy: -96.301 Base-Backbone interact. energy: -0.480 local terms energy: -113.419349 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -19.569 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: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -373.520845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.520845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.520845 (E_RNA) where: Base-Base interactions energy: -259.155 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.880 local terms energy: -113.485801 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -27.858 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: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -330.924675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.924675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.924675 (E_RNA) where: Base-Base interactions energy: -227.052 where: short stacking energy: -92.251 Base-Backbone interact. energy: 0.049 local terms energy: -103.922182 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -19.160 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: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -331.072062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.072062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.072062 (E_RNA) where: Base-Base interactions energy: -231.868 where: short stacking energy: -108.427 Base-Backbone interact. energy: 1.106 local terms energy: -100.310022 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -335.995546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.995546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.995546 (E_RNA) where: Base-Base interactions energy: -236.493 where: short stacking energy: -94.745 Base-Backbone interact. energy: -0.077 local terms energy: -99.425501 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -245.860885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.860885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.860885 (E_RNA) where: Base-Base interactions energy: -168.181 where: short stacking energy: -83.418 Base-Backbone interact. energy: -0.235 local terms energy: -77.445014 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -190.999016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.999016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.999016 (E_RNA) where: Base-Base interactions energy: -105.333 where: short stacking energy: -55.453 Base-Backbone interact. energy: -0.055 local terms energy: -85.611786 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -12.470 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: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -117.339410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.339410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.339410 (E_RNA) where: Base-Base interactions energy: -37.632 where: short stacking energy: -36.747 Base-Backbone interact. energy: -0.120 local terms energy: -79.587703 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -106.427980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.427980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.427980 (E_RNA) where: Base-Base interactions energy: -37.937 where: short stacking energy: -35.686 Base-Backbone interact. energy: -0.565 local terms energy: -67.926292 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -373.217030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.217030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.217030 (E_RNA) where: Base-Base interactions energy: -258.269 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.541 local terms energy: -114.406988 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -379.543656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.543656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.543656 (E_RNA) where: Base-Base interactions energy: -267.758 where: short stacking energy: -105.638 Base-Backbone interact. energy: -0.080 local terms energy: -111.704903 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -366.094171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.094171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.094171 (E_RNA) where: Base-Base interactions energy: -247.435 where: short stacking energy: -92.644 Base-Backbone interact. energy: 4.448 local terms energy: -123.107100 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.828 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -327.597784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.597784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.597784 (E_RNA) where: Base-Base interactions energy: -214.226 where: short stacking energy: -94.949 Base-Backbone interact. energy: -0.346 local terms energy: -113.025737 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -20.028 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: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -312.281195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.281195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.281195 (E_RNA) where: Base-Base interactions energy: -214.633 where: short stacking energy: -100.984 Base-Backbone interact. energy: -0.122 local terms energy: -97.525944 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -312.606595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.606595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.606595 (E_RNA) where: Base-Base interactions energy: -208.594 where: short stacking energy: -74.320 Base-Backbone interact. energy: -0.020 local terms energy: -103.992611 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -262.250400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.250400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.250400 (E_RNA) where: Base-Base interactions energy: -161.096 where: short stacking energy: -81.103 Base-Backbone interact. energy: -0.257 local terms energy: -100.897116 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -204.027417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.027417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.027417 (E_RNA) where: Base-Base interactions energy: -118.632 where: short stacking energy: -70.738 Base-Backbone interact. energy: 0.626 local terms energy: -86.021485 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -139.078660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.078660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.078660 (E_RNA) where: Base-Base interactions energy: -60.747 where: short stacking energy: -50.524 Base-Backbone interact. energy: 1.398 local terms energy: -79.729680 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -114.567067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.567067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.567067 (E_RNA) where: Base-Base interactions energy: -45.287 where: short stacking energy: -41.405 Base-Backbone interact. energy: 2.015 local terms energy: -71.294947 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -372.240290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.240290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.240290 (E_RNA) where: Base-Base interactions energy: -249.137 where: short stacking energy: -108.258 Base-Backbone interact. energy: -0.569 local terms energy: -122.533518 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -375.913445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.913445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.913445 (E_RNA) where: Base-Base interactions energy: -264.531 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.406 local terms energy: -110.977094 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -30.334 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: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -371.383951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.383951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.383951 (E_RNA) where: Base-Base interactions energy: -257.759 where: short stacking energy: -91.404 Base-Backbone interact. energy: 0.023 local terms energy: -113.648059 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -334.987108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.987108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.987108 (E_RNA) where: Base-Base interactions energy: -224.859 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.163 local terms energy: -109.965188 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -329.080559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.080559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.080559 (E_RNA) where: Base-Base interactions energy: -226.956 where: short stacking energy: -98.152 Base-Backbone interact. energy: -0.165 local terms energy: -101.959722 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -8.253 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -324.372026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.372026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.372026 (E_RNA) where: Base-Base interactions energy: -214.947 where: short stacking energy: -80.908 Base-Backbone interact. energy: -0.580 local terms energy: -108.844483 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -269.241779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.241779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.241779 (E_RNA) where: Base-Base interactions energy: -167.045 where: short stacking energy: -85.285 Base-Backbone interact. energy: -0.051 local terms energy: -102.145803 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -128.937504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.937504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.937504 (E_RNA) where: Base-Base interactions energy: -48.185 where: short stacking energy: -40.108 Base-Backbone interact. energy: -0.272 local terms energy: -80.480367 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -124.516318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.516318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.516318 (E_RNA) where: Base-Base interactions energy: -50.695 where: short stacking energy: -44.463 Base-Backbone interact. energy: -0.232 local terms energy: -73.589431 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -111.998530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.998530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.998530 (E_RNA) where: Base-Base interactions energy: -35.986 where: short stacking energy: -27.658 Base-Backbone interact. energy: -0.633 local terms energy: -75.379262 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -374.590606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.590606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.590606 (E_RNA) where: Base-Base interactions energy: -259.443 where: short stacking energy: -95.311 Base-Backbone interact. energy: -0.520 local terms energy: -114.627616 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -30.100 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: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -379.387556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.387556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.387556 (E_RNA) where: Base-Base interactions energy: -263.388 where: short stacking energy: -103.244 Base-Backbone interact. energy: -0.435 local terms energy: -115.564129 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -366.943777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.943777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.943777 (E_RNA) where: Base-Base interactions energy: -253.737 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.413 local terms energy: -112.793873 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -335.844430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.844430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.844430 (E_RNA) where: Base-Base interactions energy: -224.011 where: short stacking energy: -100.002 Base-Backbone interact. energy: -0.800 local terms energy: -111.033402 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -324.206040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.206040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.206040 (E_RNA) where: Base-Base interactions energy: -224.141 where: short stacking energy: -95.479 Base-Backbone interact. energy: -0.088 local terms energy: -99.976669 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -12.296 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: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -332.968198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.968198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.968198 (E_RNA) where: Base-Base interactions energy: -238.455 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.503 local terms energy: -94.010689 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -256.594196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.594196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.594196 (E_RNA) where: Base-Base interactions energy: -161.429 where: short stacking energy: -74.276 Base-Backbone interact. energy: -0.961 local terms energy: -94.204411 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -135.431351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.431351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.431351 (E_RNA) where: Base-Base interactions energy: -53.637 where: short stacking energy: -46.782 Base-Backbone interact. energy: -0.333 local terms energy: -81.461237 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -5.507 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: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -116.356420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.356420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.356420 (E_RNA) where: Base-Base interactions energy: -52.665 where: short stacking energy: -40.433 Base-Backbone interact. energy: -0.974 local terms energy: -62.717961 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -118.351562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.351562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.351562 (E_RNA) where: Base-Base interactions energy: -42.932 where: short stacking energy: -41.016 Base-Backbone interact. energy: -0.349 local terms energy: -75.070552 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -377.647762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.647762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.647762 (E_RNA) where: Base-Base interactions energy: -263.977 where: short stacking energy: -101.823 Base-Backbone interact. energy: -1.103 local terms energy: -112.567880 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -361.721816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.721816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.721816 (E_RNA) where: Base-Base interactions energy: -254.930 where: short stacking energy: -96.713 Base-Backbone interact. energy: 0.200 local terms energy: -106.992499 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -373.214344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.214344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.214344 (E_RNA) where: Base-Base interactions energy: -256.189 where: short stacking energy: -103.024 Base-Backbone interact. energy: -0.157 local terms energy: -116.868097 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -302.071174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.071174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.071174 (E_RNA) where: Base-Base interactions energy: -205.426 where: short stacking energy: -90.315 Base-Backbone interact. energy: -0.264 local terms energy: -96.381245 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -340.437222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.437222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.437222 (E_RNA) where: Base-Base interactions energy: -238.947 where: short stacking energy: -90.772 Base-Backbone interact. energy: -0.175 local terms energy: -101.314922 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -16.327 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: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -323.753388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.753388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.753388 (E_RNA) where: Base-Base interactions energy: -209.499 where: short stacking energy: -89.194 Base-Backbone interact. energy: -1.484 local terms energy: -112.770372 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -147.982315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.982315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.982315 (E_RNA) where: Base-Base interactions energy: -67.686 where: short stacking energy: -48.446 Base-Backbone interact. energy: -0.148 local terms energy: -80.148207 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -246.643496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.643496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.643496 (E_RNA) where: Base-Base interactions energy: -153.086 where: short stacking energy: -77.656 Base-Backbone interact. energy: -0.612 local terms energy: -92.946106 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -116.028327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.028327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.028327 (E_RNA) where: Base-Base interactions energy: -48.898 where: short stacking energy: -35.320 Base-Backbone interact. energy: -0.351 local terms energy: -66.779314 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -1.854 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: 406 Temperature: 1.350000 Total energy: -111.108792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.108792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.108792 (E_RNA) where: Base-Base interactions energy: -36.694 where: short stacking energy: -34.104 Base-Backbone interact. energy: 0.875 local terms energy: -75.289544 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -10.768 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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -371.154382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.154382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.154382 (E_RNA) where: Base-Base interactions energy: -254.270 where: short stacking energy: -100.062 Base-Backbone interact. energy: 1.356 local terms energy: -118.239921 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -378.992668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.992668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.992668 (E_RNA) where: Base-Base interactions energy: -254.939 where: short stacking energy: -106.314 Base-Backbone interact. energy: -0.097 local terms energy: -123.956419 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -371.525477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.525477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.525477 (E_RNA) where: Base-Base interactions energy: -267.043 where: short stacking energy: -100.018 Base-Backbone interact. energy: -0.488 local terms energy: -103.994648 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -12.791 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: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -345.275268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.275268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.275268 (E_RNA) where: Base-Base interactions energy: -238.564 where: short stacking energy: -98.827 Base-Backbone interact. energy: 0.171 local terms energy: -106.882015 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -17.008 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -321.767989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.767989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.767989 (E_RNA) where: Base-Base interactions energy: -218.835 where: short stacking energy: -100.213 Base-Backbone interact. energy: -0.257 local terms energy: -102.675878 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -11.816 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: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -324.780585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.780585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.780585 (E_RNA) where: Base-Base interactions energy: -217.172 where: short stacking energy: -100.451 Base-Backbone interact. energy: 0.074 local terms energy: -107.682334 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -14.416 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: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -177.424469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.424469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.424469 (E_RNA) where: Base-Base interactions energy: -86.805 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.039 local terms energy: -90.580072 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -14.700 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -250.502797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.502797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.502797 (E_RNA) where: Base-Base interactions energy: -155.021 where: short stacking energy: -72.973 Base-Backbone interact. energy: -0.366 local terms energy: -95.115817 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -119.126789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.126789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.126789 (E_RNA) where: Base-Base interactions energy: -52.449 where: short stacking energy: -37.688 Base-Backbone interact. energy: 0.521 local terms energy: -67.199283 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: 0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -106.518028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.518028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.518028 (E_RNA) where: Base-Base interactions energy: -47.030 where: short stacking energy: -33.440 Base-Backbone interact. energy: -0.250 local terms energy: -59.238243 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: 1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -376.230628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.230628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.230628 (E_RNA) where: Base-Base interactions energy: -267.010 where: short stacking energy: -105.024 Base-Backbone interact. energy: 0.599 local terms energy: -109.820069 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -370.311543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.311543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.311543 (E_RNA) where: Base-Base interactions energy: -259.292 where: short stacking energy: -105.973 Base-Backbone interact. energy: -0.053 local terms energy: -110.966347 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -30.125 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: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -363.367083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.367083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.367083 (E_RNA) where: Base-Base interactions energy: -252.789 where: short stacking energy: -96.050 Base-Backbone interact. energy: 0.440 local terms energy: -111.018240 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -344.257824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.257824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.257824 (E_RNA) where: Base-Base interactions energy: -231.479 where: short stacking energy: -93.864 Base-Backbone interact. energy: -0.561 local terms energy: -112.217286 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -312.461893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.461893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.461893 (E_RNA) where: Base-Base interactions energy: -213.800 where: short stacking energy: -93.695 Base-Backbone interact. energy: -0.094 local terms energy: -98.568313 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -11.767 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: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -308.643803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.643803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.643803 (E_RNA) where: Base-Base interactions energy: -191.733 where: short stacking energy: -80.994 Base-Backbone interact. energy: -0.287 local terms energy: -116.623273 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -249.891573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.891573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.891573 (E_RNA) where: Base-Base interactions energy: -159.559 where: short stacking energy: -72.962 Base-Backbone interact. energy: -1.107 local terms energy: -89.225101 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -154.183163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.183163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.183163 (E_RNA) where: Base-Base interactions energy: -77.282 where: short stacking energy: -54.261 Base-Backbone interact. energy: -0.016 local terms energy: -76.885211 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -142.834492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.834492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.834492 (E_RNA) where: Base-Base interactions energy: -66.440 where: short stacking energy: -45.430 Base-Backbone interact. energy: -0.292 local terms energy: -76.102449 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -152.223430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.223430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.223430 (E_RNA) where: Base-Base interactions energy: -81.360 where: short stacking energy: -44.054 Base-Backbone interact. energy: -1.286 local terms energy: -69.577651 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -370.393205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.393205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.393205 (E_RNA) where: Base-Base interactions energy: -251.314 where: short stacking energy: -105.145 Base-Backbone interact. energy: -0.588 local terms energy: -118.490844 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.896 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -374.264311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.264311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.264311 (E_RNA) where: Base-Base interactions energy: -257.711 where: short stacking energy: -115.421 Base-Backbone interact. energy: -0.076 local terms energy: -116.477640 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -34.714 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: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -360.430056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.430056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.430056 (E_RNA) where: Base-Base interactions energy: -249.011 where: short stacking energy: -89.979 Base-Backbone interact. energy: -0.773 local terms energy: -110.646643 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -331.755500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.755500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.755500 (E_RNA) where: Base-Base interactions energy: -234.748 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.406 local terms energy: -96.600661 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -22.695 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: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -338.744202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.744202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.744202 (E_RNA) where: Base-Base interactions energy: -236.530 where: short stacking energy: -94.148 Base-Backbone interact. energy: -0.203 local terms energy: -102.011384 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -17.962 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -315.564698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.564698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.564698 (E_RNA) where: Base-Base interactions energy: -220.014 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.209 local terms energy: -95.341906 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -258.167432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.167432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.167432 (E_RNA) where: Base-Base interactions energy: -157.243 where: short stacking energy: -82.125 Base-Backbone interact. energy: -0.538 local terms energy: -100.386543 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -23.297 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: 409 Temperature: 1.250000 Total energy: -119.417337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.417337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.417337 (E_RNA) where: Base-Base interactions energy: -53.018 where: short stacking energy: -36.509 Base-Backbone interact. energy: -0.614 local terms energy: -65.785871 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -2.817 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: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -156.492467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.492467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.492467 (E_RNA) where: Base-Base interactions energy: -72.780 where: short stacking energy: -39.988 Base-Backbone interact. energy: -0.083 local terms energy: -83.629568 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -7.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -160.896437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.896437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.896437 (E_RNA) where: Base-Base interactions energy: -79.998 where: short stacking energy: -54.363 Base-Backbone interact. energy: -0.173 local terms energy: -80.724893 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -370.209651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.209651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.209651 (E_RNA) where: Base-Base interactions energy: -250.033 where: short stacking energy: -118.965 Base-Backbone interact. energy: 0.776 local terms energy: -120.952695 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -33.556 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -367.938828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.938828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.938828 (E_RNA) where: Base-Base interactions energy: -263.243 where: short stacking energy: -97.741 Base-Backbone interact. energy: -0.671 local terms energy: -104.024544 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -368.845500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.845500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.845500 (E_RNA) where: Base-Base interactions energy: -256.370 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.105 local terms energy: -112.369843 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -327.962012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.962012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.962012 (E_RNA) where: Base-Base interactions energy: -213.514 where: short stacking energy: -95.098 Base-Backbone interact. energy: -0.799 local terms energy: -113.648902 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -27.123 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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -313.387149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.387149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.387149 (E_RNA) where: Base-Base interactions energy: -219.617 where: short stacking energy: -93.411 Base-Backbone interact. energy: -1.519 local terms energy: -92.251373 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -333.771060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.771060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.771060 (E_RNA) where: Base-Base interactions energy: -228.982 where: short stacking energy: -98.926 Base-Backbone interact. energy: -0.393 local terms energy: -104.395681 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -255.351848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.351848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.351848 (E_RNA) where: Base-Base interactions energy: -161.592 where: short stacking energy: -81.140 Base-Backbone interact. energy: -0.196 local terms energy: -93.563701 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -128.915944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.915944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.915944 (E_RNA) where: Base-Base interactions energy: -56.734 where: short stacking energy: -41.567 Base-Backbone interact. energy: 0.038 local terms energy: -72.220559 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -3.232 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -137.746693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.746693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.746693 (E_RNA) where: Base-Base interactions energy: -82.954 where: short stacking energy: -44.582 Base-Backbone interact. energy: 0.447 local terms energy: -55.239506 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -8.244 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: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -118.713115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.713115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.713115 (E_RNA) where: Base-Base interactions energy: -61.564 where: short stacking energy: -32.313 Base-Backbone interact. energy: 0.786 local terms energy: -57.934372 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -1.239 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: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -372.240954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.240954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.240954 (E_RNA) where: Base-Base interactions energy: -253.965 where: short stacking energy: -109.237 Base-Backbone interact. energy: 0.728 local terms energy: -119.004338 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -372.061237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.061237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.061237 (E_RNA) where: Base-Base interactions energy: -257.090 where: short stacking energy: -93.835 Base-Backbone interact. energy: 0.438 local terms energy: -115.409733 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -19.892 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: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -366.925667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.925667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.925667 (E_RNA) where: Base-Base interactions energy: -257.470 where: short stacking energy: -101.914 Base-Backbone interact. energy: -0.526 local terms energy: -108.930492 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -18.283 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: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -329.637300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.637300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.637300 (E_RNA) where: Base-Base interactions energy: -229.761 where: short stacking energy: -105.893 Base-Backbone interact. energy: -0.752 local terms energy: -99.124439 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -323.961182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.961182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.961182 (E_RNA) where: Base-Base interactions energy: -231.096 where: short stacking energy: -106.308 Base-Backbone interact. energy: -0.284 local terms energy: -92.581514 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -24.975 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -322.723519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.723519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.723519 (E_RNA) where: Base-Base interactions energy: -209.676 where: short stacking energy: -87.214 Base-Backbone interact. energy: -0.648 local terms energy: -112.399832 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -23.985 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: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -265.208953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.208953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.208953 (E_RNA) where: Base-Base interactions energy: -173.751 where: short stacking energy: -73.518 Base-Backbone interact. energy: -0.471 local terms energy: -90.986959 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -20.306 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: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -132.211408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.211408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.211408 (E_RNA) where: Base-Base interactions energy: -58.682 where: short stacking energy: -52.495 Base-Backbone interact. energy: -0.055 local terms energy: -73.474509 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -148.088678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.088678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.088678 (E_RNA) where: Base-Base interactions energy: -72.809 where: short stacking energy: -44.043 Base-Backbone interact. energy: 0.580 local terms energy: -75.859173 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -5.661 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: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -149.466390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.466390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.466390 (E_RNA) where: Base-Base interactions energy: -72.668 where: short stacking energy: -53.699 Base-Backbone interact. energy: -0.132 local terms energy: -76.666637 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -385.269122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.269122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.269122 (E_RNA) where: Base-Base interactions energy: -266.567 where: short stacking energy: -107.786 Base-Backbone interact. energy: -2.028 local terms energy: -116.674686 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -378.024084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.024084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.024084 (E_RNA) where: Base-Base interactions energy: -261.404 where: short stacking energy: -105.873 Base-Backbone interact. energy: 0.241 local terms energy: -116.860816 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.974 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: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -369.968165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.968165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.968165 (E_RNA) where: Base-Base interactions energy: -258.416 where: short stacking energy: -100.902 Base-Backbone interact. energy: -2.866 local terms energy: -108.686200 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -340.386077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.386077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.386077 (E_RNA) where: Base-Base interactions energy: -234.579 where: short stacking energy: -100.294 Base-Backbone interact. energy: -0.476 local terms energy: -105.330584 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -324.242802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.242802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.242802 (E_RNA) where: Base-Base interactions energy: -215.354 where: short stacking energy: -96.404 Base-Backbone interact. energy: -0.110 local terms energy: -108.779687 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -324.654192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.654192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.654192 (E_RNA) where: Base-Base interactions energy: -224.268 where: short stacking energy: -89.478 Base-Backbone interact. energy: -0.240 local terms energy: -100.146294 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -259.831501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.831501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.831501 (E_RNA) where: Base-Base interactions energy: -175.178 where: short stacking energy: -88.650 Base-Backbone interact. energy: -0.295 local terms energy: -84.358859 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -142.823203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.823203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.823203 (E_RNA) where: Base-Base interactions energy: -68.142 where: short stacking energy: -53.499 Base-Backbone interact. energy: -0.589 local terms energy: -74.091514 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -165.334955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.334955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.334955 (E_RNA) where: Base-Base interactions energy: -85.969 where: short stacking energy: -45.788 Base-Backbone interact. energy: -1.807 local terms energy: -77.558750 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -9.537 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: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -172.035319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.035319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.035319 (E_RNA) where: Base-Base interactions energy: -94.488 where: short stacking energy: -56.374 Base-Backbone interact. energy: -0.394 local terms energy: -77.153597 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -11.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -365.177458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.177458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.177458 (E_RNA) where: Base-Base interactions energy: -253.641 where: short stacking energy: -102.486 Base-Backbone interact. energy: -0.677 local terms energy: -110.859461 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -379.541190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.541190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.541190 (E_RNA) where: Base-Base interactions energy: -263.207 where: short stacking energy: -105.256 Base-Backbone interact. energy: -0.195 local terms energy: -116.138488 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -354.507291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.507291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.507291 (E_RNA) where: Base-Base interactions energy: -248.481 where: short stacking energy: -92.286 Base-Backbone interact. energy: -0.647 local terms energy: -105.379959 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -338.407832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.407832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.407832 (E_RNA) where: Base-Base interactions energy: -232.202 where: short stacking energy: -92.267 Base-Backbone interact. energy: 1.697 local terms energy: -107.902830 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -13.385 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: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -333.200023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.200023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.200023 (E_RNA) where: Base-Base interactions energy: -224.897 where: short stacking energy: -101.541 Base-Backbone interact. energy: -0.020 local terms energy: -108.282353 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -24.461 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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -342.054907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.054907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.054907 (E_RNA) where: Base-Base interactions energy: -244.489 where: short stacking energy: -90.563 Base-Backbone interact. energy: -0.594 local terms energy: -96.972289 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -260.268095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.268095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.268095 (E_RNA) where: Base-Base interactions energy: -158.502 where: short stacking energy: -81.478 Base-Backbone interact. energy: 0.067 local terms energy: -101.832946 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -181.034339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.034339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.034339 (E_RNA) where: Base-Base interactions energy: -99.924 where: short stacking energy: -56.629 Base-Backbone interact. energy: -0.121 local terms energy: -80.989267 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -127.405387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.405387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.405387 (E_RNA) where: Base-Base interactions energy: -50.120 where: short stacking energy: -54.520 Base-Backbone interact. energy: -0.107 local terms energy: -77.178019 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -164.458271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.458271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.458271 (E_RNA) where: Base-Base interactions energy: -87.038 where: short stacking energy: -54.746 Base-Backbone interact. energy: -0.306 local terms energy: -77.114780 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -386.672613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.672613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.672613 (E_RNA) where: Base-Base interactions energy: -264.218 where: short stacking energy: -102.594 Base-Backbone interact. energy: -0.162 local terms energy: -122.292708 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -358.067310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.067310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.067310 (E_RNA) where: Base-Base interactions energy: -255.830 where: short stacking energy: -93.275 Base-Backbone interact. energy: -1.320 local terms energy: -100.917255 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -368.474299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.474299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.474299 (E_RNA) where: Base-Base interactions energy: -251.464 where: short stacking energy: -102.753 Base-Backbone interact. energy: -0.245 local terms energy: -116.765622 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -28.788 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -337.061257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.061257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.061257 (E_RNA) where: Base-Base interactions energy: -226.220 where: short stacking energy: -101.692 Base-Backbone interact. energy: -0.362 local terms energy: -110.478622 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -325.483379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.483379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.483379 (E_RNA) where: Base-Base interactions energy: -226.379 where: short stacking energy: -100.748 Base-Backbone interact. energy: -0.353 local terms energy: -98.751218 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -325.411179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.411179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.411179 (E_RNA) where: Base-Base interactions energy: -225.223 where: short stacking energy: -91.934 Base-Backbone interact. energy: -0.219 local terms energy: -99.969261 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -22.812 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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -260.899558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.899558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.899558 (E_RNA) where: Base-Base interactions energy: -162.465 where: short stacking energy: -86.543 Base-Backbone interact. energy: -0.344 local terms energy: -98.090925 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -19.377 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -177.059847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.059847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.059847 (E_RNA) where: Base-Base interactions energy: -98.959 where: short stacking energy: -53.941 Base-Backbone interact. energy: -0.331 local terms energy: -77.769897 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -9.706 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: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -158.885746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.885746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.885746 (E_RNA) where: Base-Base interactions energy: -90.513 where: short stacking energy: -49.520 Base-Backbone interact. energy: -0.534 local terms energy: -67.838267 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -120.652073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.652073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.652073 (E_RNA) where: Base-Base interactions energy: -52.131 where: short stacking energy: -51.788 Base-Backbone interact. energy: -0.487 local terms energy: -68.034116 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -3.112 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: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -385.998347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.998347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.998347 (E_RNA) where: Base-Base interactions energy: -270.478 where: short stacking energy: -106.612 Base-Backbone interact. energy: 0.233 local terms energy: -115.753113 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -370.254538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.254538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.254538 (E_RNA) where: Base-Base interactions energy: -256.862 where: short stacking energy: -101.342 Base-Backbone interact. energy: -0.675 local terms energy: -112.717635 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -359.463104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.463104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.463104 (E_RNA) where: Base-Base interactions energy: -255.658 where: short stacking energy: -92.645 Base-Backbone interact. energy: -0.489 local terms energy: -103.315973 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -336.236124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.236124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.236124 (E_RNA) where: Base-Base interactions energy: -228.221 where: short stacking energy: -100.465 Base-Backbone interact. energy: 0.522 local terms energy: -108.537187 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -307.523833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.523833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.523833 (E_RNA) where: Base-Base interactions energy: -201.098 where: short stacking energy: -88.413 Base-Backbone interact. energy: -1.358 local terms energy: -105.068030 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -20.286 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: 415 Temperature: 1.150000 Total energy: -326.090663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.090663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.090663 (E_RNA) where: Base-Base interactions energy: -224.034 where: short stacking energy: -80.593 Base-Backbone interact. energy: -0.462 local terms energy: -101.594469 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -258.594180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.594180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.594180 (E_RNA) where: Base-Base interactions energy: -164.520 where: short stacking energy: -80.705 Base-Backbone interact. energy: -0.202 local terms energy: -93.871677 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -22.036 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -206.476674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.476674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.476674 (E_RNA) where: Base-Base interactions energy: -114.482 where: short stacking energy: -69.194 Base-Backbone interact. energy: 2.891 local terms energy: -94.885514 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -18.071 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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -149.624235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.624235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.624235 (E_RNA) where: Base-Base interactions energy: -75.735 where: short stacking energy: -43.288 Base-Backbone interact. energy: -1.381 local terms energy: -72.508214 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -118.248271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.248271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.248271 (E_RNA) where: Base-Base interactions energy: -55.294 where: short stacking energy: -41.046 Base-Backbone interact. energy: -0.621 local terms energy: -62.333210 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: 0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -380.310141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.310141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.310141 (E_RNA) where: Base-Base interactions energy: -263.044 where: short stacking energy: -108.073 Base-Backbone interact. energy: -0.499 local terms energy: -116.766691 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -29.634 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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -379.184961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.184961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.184961 (E_RNA) where: Base-Base interactions energy: -261.336 where: short stacking energy: -105.834 Base-Backbone interact. energy: -0.080 local terms energy: -117.768521 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -30.372 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: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -341.672288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.672288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.672288 (E_RNA) where: Base-Base interactions energy: -227.649 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.049 local terms energy: -113.974159 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -352.953531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.953531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.953531 (E_RNA) where: Base-Base interactions energy: -243.147 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.294 local terms energy: -109.512937 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -347.309574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.309574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.309574 (E_RNA) where: Base-Base interactions energy: -245.119 where: short stacking energy: -96.524 Base-Backbone interact. energy: -2.516 local terms energy: -99.675140 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -19.657 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -316.517727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.517727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.517727 (E_RNA) where: Base-Base interactions energy: -214.530 where: short stacking energy: -99.463 Base-Backbone interact. energy: 0.292 local terms energy: -102.279328 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -254.225931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.225931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.225931 (E_RNA) where: Base-Base interactions energy: -162.948 where: short stacking energy: -80.713 Base-Backbone interact. energy: 1.285 local terms energy: -92.563895 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -20.134 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -163.818279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.818279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.818279 (E_RNA) where: Base-Base interactions energy: -89.434 where: short stacking energy: -47.267 Base-Backbone interact. energy: 0.004 local terms energy: -74.388119 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -119.983234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.983234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.983234 (E_RNA) where: Base-Base interactions energy: -41.897 where: short stacking energy: -35.940 Base-Backbone interact. energy: 0.066 local terms energy: -78.152103 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -2.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -151.608566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.608566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.608566 (E_RNA) where: Base-Base interactions energy: -81.828 where: short stacking energy: -42.339 Base-Backbone interact. energy: 1.936 local terms energy: -71.716750 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -372.061109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.061109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.061109 (E_RNA) where: Base-Base interactions energy: -258.040 where: short stacking energy: -107.020 Base-Backbone interact. energy: -0.971 local terms energy: -113.050173 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -369.499991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.499991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.499991 (E_RNA) where: Base-Base interactions energy: -257.636 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.134 local terms energy: -111.729429 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -334.654307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.654307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.654307 (E_RNA) where: Base-Base interactions energy: -222.603 where: short stacking energy: -97.220 Base-Backbone interact. energy: -0.051 local terms energy: -112.000758 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -340.246174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.246174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.246174 (E_RNA) where: Base-Base interactions energy: -241.551 where: short stacking energy: -91.704 Base-Backbone interact. energy: -0.097 local terms energy: -98.597496 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -339.241466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.241466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.241466 (E_RNA) where: Base-Base interactions energy: -248.274 where: short stacking energy: -90.799 Base-Backbone interact. energy: -0.897 local terms energy: -90.070891 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -20.727 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: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -309.314076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.314076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.314076 (E_RNA) where: Base-Base interactions energy: -210.226 where: short stacking energy: -89.355 Base-Backbone interact. energy: -0.126 local terms energy: -98.961378 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -7.406 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: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -265.885709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.885709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.885709 (E_RNA) where: Base-Base interactions energy: -173.657 where: short stacking energy: -78.917 Base-Backbone interact. energy: -0.372 local terms energy: -91.856987 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -126.931412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.931412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.931412 (E_RNA) where: Base-Base interactions energy: -51.011 where: short stacking energy: -40.864 Base-Backbone interact. energy: -0.326 local terms energy: -75.594440 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: 0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -124.048383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.048383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.048383 (E_RNA) where: Base-Base interactions energy: -46.470 where: short stacking energy: -41.667 Base-Backbone interact. energy: -3.364 local terms energy: -74.214463 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -135.709360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.709360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.709360 (E_RNA) where: Base-Base interactions energy: -62.332 where: short stacking energy: -52.529 Base-Backbone interact. energy: -1.385 local terms energy: -71.992223 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -381.075458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.075458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.075458 (E_RNA) where: Base-Base interactions energy: -270.133 where: short stacking energy: -108.172 Base-Backbone interact. energy: 1.383 local terms energy: -112.325349 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -19.716 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: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -366.556554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.556554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.556554 (E_RNA) where: Base-Base interactions energy: -247.663 where: short stacking energy: -104.636 Base-Backbone interact. energy: -0.246 local terms energy: -118.647721 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -354.788535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.788535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.788535 (E_RNA) where: Base-Base interactions energy: -251.474 where: short stacking energy: -102.126 Base-Backbone interact. energy: -1.194 local terms energy: -102.120015 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -333.262998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.262998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.262998 (E_RNA) where: Base-Base interactions energy: -219.100 where: short stacking energy: -98.866 Base-Backbone interact. energy: -0.047 local terms energy: -114.115866 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -339.054278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.054278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.054278 (E_RNA) where: Base-Base interactions energy: -233.241 where: short stacking energy: -93.506 Base-Backbone interact. energy: 1.124 local terms energy: -106.937915 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -319.662704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.662704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.662704 (E_RNA) where: Base-Base interactions energy: -223.598 where: short stacking energy: -97.401 Base-Backbone interact. energy: -0.159 local terms energy: -95.906576 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -27.794 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: 418 Temperature: 1.200000 Total energy: -265.103757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.103757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.103757 (E_RNA) where: Base-Base interactions energy: -171.825 where: short stacking energy: -87.753 Base-Backbone interact. energy: 0.367 local terms energy: -93.646136 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -16.817 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -134.475859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.475859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.475859 (E_RNA) where: Base-Base interactions energy: -54.224 where: short stacking energy: -44.951 Base-Backbone interact. energy: -0.170 local terms energy: -80.081406 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: -7.562 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: 418 Temperature: 1.300000 Total energy: -121.640494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.640494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.640494 (E_RNA) where: Base-Base interactions energy: -51.858 where: short stacking energy: -33.809 Base-Backbone interact. energy: 1.118 local terms energy: -70.900125 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: 0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -121.987356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.987356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.987356 (E_RNA) where: Base-Base interactions energy: -55.128 where: short stacking energy: -37.170 Base-Backbone interact. energy: -1.335 local terms energy: -65.524867 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -369.158513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.158513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.158513 (E_RNA) where: Base-Base interactions energy: -260.053 where: short stacking energy: -99.552 Base-Backbone interact. energy: -0.360 local terms energy: -108.745774 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -363.555076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.555076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.555076 (E_RNA) where: Base-Base interactions energy: -254.043 where: short stacking energy: -96.663 Base-Backbone interact. energy: 0.002 local terms energy: -109.513939 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -17.535 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: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -356.563033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.563033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.563033 (E_RNA) where: Base-Base interactions energy: -247.124 where: short stacking energy: -95.263 Base-Backbone interact. energy: 0.068 local terms energy: -109.506345 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -24.823 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: 419 Temperature: 1.050000 Total energy: -345.826797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.826797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.826797 (E_RNA) where: Base-Base interactions energy: -238.915 where: short stacking energy: -93.343 Base-Backbone interact. energy: -0.626 local terms energy: -106.286421 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -324.246005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.246005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.246005 (E_RNA) where: Base-Base interactions energy: -213.157 where: short stacking energy: -94.578 Base-Backbone interact. energy: -0.673 local terms energy: -110.416007 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -321.793853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.793853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.793853 (E_RNA) where: Base-Base interactions energy: -211.657 where: short stacking energy: -87.687 Base-Backbone interact. energy: -0.109 local terms energy: -110.027852 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -21.459 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: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -262.165415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.165415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.165415 (E_RNA) where: Base-Base interactions energy: -168.226 where: short stacking energy: -73.668 Base-Backbone interact. energy: -0.121 local terms energy: -93.817741 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -141.271670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.271670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.271670 (E_RNA) where: Base-Base interactions energy: -69.656 where: short stacking energy: -42.070 Base-Backbone interact. energy: -0.271 local terms energy: -71.344314 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: 2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -125.281727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.281727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.281727 (E_RNA) where: Base-Base interactions energy: -51.628 where: short stacking energy: -51.628 Base-Backbone interact. energy: -0.606 local terms energy: -73.048482 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -4.257 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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -122.279781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.279781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.279781 (E_RNA) where: Base-Base interactions energy: -54.999 where: short stacking energy: -45.810 Base-Backbone interact. energy: 1.511 local terms energy: -68.792410 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -373.231861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.231861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.231861 (E_RNA) where: Base-Base interactions energy: -257.413 where: short stacking energy: -99.180 Base-Backbone interact. energy: -0.380 local terms energy: -115.438715 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -362.387034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.387034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.387034 (E_RNA) where: Base-Base interactions energy: -252.640 where: short stacking energy: -99.705 Base-Backbone interact. energy: 2.041 local terms energy: -111.788280 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -356.676431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.676431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.676431 (E_RNA) where: Base-Base interactions energy: -249.980 where: short stacking energy: -94.690 Base-Backbone interact. energy: -0.257 local terms energy: -106.439601 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -345.607779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.607779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.607779 (E_RNA) where: Base-Base interactions energy: -235.145 where: short stacking energy: -101.557 Base-Backbone interact. energy: -0.320 local terms energy: -110.142933 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -329.194404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.194404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.194404 (E_RNA) where: Base-Base interactions energy: -226.713 where: short stacking energy: -98.631 Base-Backbone interact. energy: -0.033 local terms energy: -102.448281 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -306.009573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.009573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.009573 (E_RNA) where: Base-Base interactions energy: -202.391 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.253 local terms energy: -103.365616 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -270.983929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.983929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.983929 (E_RNA) where: Base-Base interactions energy: -177.554 where: short stacking energy: -85.698 Base-Backbone interact. energy: -0.878 local terms energy: -92.551908 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -130.255669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.255669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.255669 (E_RNA) where: Base-Base interactions energy: -52.221 where: short stacking energy: -33.951 Base-Backbone interact. energy: -0.986 local terms energy: -77.048530 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -148.219577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.219577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.219577 (E_RNA) where: Base-Base interactions energy: -79.191 where: short stacking energy: -37.092 Base-Backbone interact. energy: -0.340 local terms energy: -68.688629 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -20.189 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -112.579161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.579161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.579161 (E_RNA) where: Base-Base interactions energy: -44.565 where: short stacking energy: -44.565 Base-Backbone interact. energy: -0.189 local terms energy: -67.825120 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -374.094970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.094970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.094970 (E_RNA) where: Base-Base interactions energy: -258.617 where: short stacking energy: -103.439 Base-Backbone interact. energy: -1.066 local terms energy: -114.411978 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -361.050874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.050874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.050874 (E_RNA) where: Base-Base interactions energy: -254.826 where: short stacking energy: -102.737 Base-Backbone interact. energy: -0.943 local terms energy: -105.281691 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -357.237859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.237859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.237859 (E_RNA) where: Base-Base interactions energy: -248.236 where: short stacking energy: -99.136 Base-Backbone interact. energy: -0.015 local terms energy: -108.987456 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -359.844944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.844944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.844944 (E_RNA) where: Base-Base interactions energy: -252.873 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.100 local terms energy: -106.872182 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -336.049270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.049270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.049270 (E_RNA) where: Base-Base interactions energy: -221.622 where: short stacking energy: -104.315 Base-Backbone interact. energy: -0.812 local terms energy: -113.615167 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -30.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -273.114306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.114306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.114306 (E_RNA) where: Base-Base interactions energy: -168.715 where: short stacking energy: -86.112 Base-Backbone interact. energy: -0.189 local terms energy: -104.209993 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -322.310917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.310917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.310917 (E_RNA) where: Base-Base interactions energy: -219.451 where: short stacking energy: -92.704 Base-Backbone interact. energy: -0.221 local terms energy: -102.638971 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -193.519805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.519805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.519805 (E_RNA) where: Base-Base interactions energy: -108.624 where: short stacking energy: -66.170 Base-Backbone interact. energy: 0.121 local terms energy: -85.017203 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -131.387575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.387575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.387575 (E_RNA) where: Base-Base interactions energy: -58.421 where: short stacking energy: -50.204 Base-Backbone interact. energy: -0.540 local terms energy: -72.426428 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -108.744818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.744818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.744818 (E_RNA) where: Base-Base interactions energy: -39.526 where: short stacking energy: -37.310 Base-Backbone interact. energy: -0.635 local terms energy: -68.583776 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -375.821727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.821727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.821727 (E_RNA) where: Base-Base interactions energy: -262.098 where: short stacking energy: -102.519 Base-Backbone interact. energy: -0.633 local terms energy: -113.090279 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -358.862999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.862999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.862999 (E_RNA) where: Base-Base interactions energy: -243.646 where: short stacking energy: -94.609 Base-Backbone interact. energy: -0.243 local terms energy: -114.973285 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -12.727 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: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -363.838415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.838415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.838415 (E_RNA) where: Base-Base interactions energy: -253.973 where: short stacking energy: -88.699 Base-Backbone interact. energy: -1.171 local terms energy: -108.695001 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -361.556146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.556146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.556146 (E_RNA) where: Base-Base interactions energy: -255.940 where: short stacking energy: -99.544 Base-Backbone interact. energy: -0.110 local terms energy: -105.506305 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -326.345940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.345940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.345940 (E_RNA) where: Base-Base interactions energy: -215.947 where: short stacking energy: -94.438 Base-Backbone interact. energy: -0.289 local terms energy: -110.109914 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -24.317 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: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -269.545742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.545742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.545742 (E_RNA) where: Base-Base interactions energy: -165.929 where: short stacking energy: -86.137 Base-Backbone interact. energy: -0.031 local terms energy: -103.585586 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -322.372201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.372201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.372201 (E_RNA) where: Base-Base interactions energy: -216.727 where: short stacking energy: -93.230 Base-Backbone interact. energy: -1.062 local terms energy: -104.583339 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -192.583721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.583721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.583721 (E_RNA) where: Base-Base interactions energy: -112.826 where: short stacking energy: -62.570 Base-Backbone interact. energy: 1.273 local terms energy: -81.029999 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -9.966 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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -114.038790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.038790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.038790 (E_RNA) where: Base-Base interactions energy: -52.869 where: short stacking energy: -41.810 Base-Backbone interact. energy: -0.194 local terms energy: -60.975649 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: 3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -119.410966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.410966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.410966 (E_RNA) where: Base-Base interactions energy: -47.388 where: short stacking energy: -36.619 Base-Backbone interact. energy: -0.285 local terms energy: -71.737891 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -378.187353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.187353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.187353 (E_RNA) where: Base-Base interactions energy: -262.133 where: short stacking energy: -97.566 Base-Backbone interact. energy: 0.706 local terms energy: -116.760106 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -375.674682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.674682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.674682 (E_RNA) where: Base-Base interactions energy: -260.287 where: short stacking energy: -103.334 Base-Backbone interact. energy: -1.184 local terms energy: -114.203431 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -24.097 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: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -347.766389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.766389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.766389 (E_RNA) where: Base-Base interactions energy: -238.176 where: short stacking energy: -96.610 Base-Backbone interact. energy: -0.981 local terms energy: -108.610079 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -22.304 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -350.059527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.059527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.059527 (E_RNA) where: Base-Base interactions energy: -242.016 where: short stacking energy: -90.107 Base-Backbone interact. energy: -0.151 local terms energy: -107.891700 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -325.125309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.125309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.125309 (E_RNA) where: Base-Base interactions energy: -210.051 where: short stacking energy: -94.044 Base-Backbone interact. energy: 0.004 local terms energy: -115.078438 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -18.684 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: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -310.731341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.731341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.731341 (E_RNA) where: Base-Base interactions energy: -207.577 where: short stacking energy: -91.289 Base-Backbone interact. energy: -0.115 local terms energy: -103.039189 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -15.539 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -267.182249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.182249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.182249 (E_RNA) where: Base-Base interactions energy: -177.415 where: short stacking energy: -81.965 Base-Backbone interact. energy: -0.498 local terms energy: -89.269367 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -178.815348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.815348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.815348 (E_RNA) where: Base-Base interactions energy: -86.601 where: short stacking energy: -58.232 Base-Backbone interact. energy: -0.329 local terms energy: -91.885465 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -125.616953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.616953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.616953 (E_RNA) where: Base-Base interactions energy: -48.283 where: short stacking energy: -48.281 Base-Backbone interact. energy: -0.193 local terms energy: -77.141451 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -108.538949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.538949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.538949 (E_RNA) where: Base-Base interactions energy: -43.862 where: short stacking energy: -36.963 Base-Backbone interact. energy: -0.380 local terms energy: -64.296336 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -372.274255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.274255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.274255 (E_RNA) where: Base-Base interactions energy: -254.923 where: short stacking energy: -93.874 Base-Backbone interact. energy: -0.340 local terms energy: -117.010931 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -368.973336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.973336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.973336 (E_RNA) where: Base-Base interactions energy: -258.159 where: short stacking energy: -98.871 Base-Backbone interact. energy: -0.423 local terms energy: -110.391728 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -364.155045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.155045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.155045 (E_RNA) where: Base-Base interactions energy: -255.873 where: short stacking energy: -101.969 Base-Backbone interact. energy: -0.181 local terms energy: -108.100991 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -358.237556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.237556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.237556 (E_RNA) where: Base-Base interactions energy: -250.277 where: short stacking energy: -99.728 Base-Backbone interact. energy: 0.194 local terms energy: -108.154694 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -322.883480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.883480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.883480 (E_RNA) where: Base-Base interactions energy: -219.134 where: short stacking energy: -95.988 Base-Backbone interact. energy: -0.453 local terms energy: -103.295938 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -26.853 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -309.377490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.377490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.377490 (E_RNA) where: Base-Base interactions energy: -214.398 where: short stacking energy: -95.211 Base-Backbone interact. energy: -0.670 local terms energy: -94.309693 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -26.569 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -276.690135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.690135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.690135 (E_RNA) where: Base-Base interactions energy: -173.993 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.685 local terms energy: -102.012424 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -26.586 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: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -134.496147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.496147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.496147 (E_RNA) where: Base-Base interactions energy: -60.079 where: short stacking energy: -49.224 Base-Backbone interact. energy: -0.637 local terms energy: -73.779455 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -9.050 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: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -118.260295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.260295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.260295 (E_RNA) where: Base-Base interactions energy: -45.745 where: short stacking energy: -33.431 Base-Backbone interact. energy: -0.278 local terms energy: -72.236728 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -111.222900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.222900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.222900 (E_RNA) where: Base-Base interactions energy: -57.786 where: short stacking energy: -36.802 Base-Backbone interact. energy: 2.010 local terms energy: -55.446916 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: 7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -374.292957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.292957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.292957 (E_RNA) where: Base-Base interactions energy: -259.363 where: short stacking energy: -106.724 Base-Backbone interact. energy: 1.087 local terms energy: -116.016454 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -363.145038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.145038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.145038 (E_RNA) where: Base-Base interactions energy: -256.805 where: short stacking energy: -100.080 Base-Backbone interact. energy: -0.763 local terms energy: -105.576609 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -368.417786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.417786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.417786 (E_RNA) where: Base-Base interactions energy: -255.658 where: short stacking energy: -97.800 Base-Backbone interact. energy: -0.447 local terms energy: -112.312923 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -338.111985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.111985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.111985 (E_RNA) where: Base-Base interactions energy: -228.787 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.147 local terms energy: -109.177833 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -18.334 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: 425 Temperature: 1.100000 Total energy: -344.239389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.239389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.239389 (E_RNA) where: Base-Base interactions energy: -241.922 where: short stacking energy: -91.206 Base-Backbone interact. energy: 0.242 local terms energy: -102.559836 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -251.721391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.721391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.721391 (E_RNA) where: Base-Base interactions energy: -158.248 where: short stacking energy: -67.538 Base-Backbone interact. energy: -0.289 local terms energy: -93.184897 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -304.723443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.723443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.723443 (E_RNA) where: Base-Base interactions energy: -203.430 where: short stacking energy: -91.108 Base-Backbone interact. energy: 0.826 local terms energy: -102.119276 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -133.205647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.205647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.205647 (E_RNA) where: Base-Base interactions energy: -63.199 where: short stacking energy: -63.199 Base-Backbone interact. energy: -0.010 local terms energy: -69.996617 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -138.210893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.210893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.210893 (E_RNA) where: Base-Base interactions energy: -71.946 where: short stacking energy: -36.922 Base-Backbone interact. energy: 2.472 local terms energy: -68.737085 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -118.717791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.717791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.717791 (E_RNA) where: Base-Base interactions energy: -52.666 where: short stacking energy: -39.033 Base-Backbone interact. energy: 0.408 local terms energy: -66.459039 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: 0.323 tors. eta vs tors. theta energy: -4.312 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -373.844670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.844670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.844670 (E_RNA) where: Base-Base interactions energy: -262.291 where: short stacking energy: -106.153 Base-Backbone interact. energy: -0.499 local terms energy: -111.054722 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -374.035199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.035199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.035199 (E_RNA) where: Base-Base interactions energy: -259.737 where: short stacking energy: -101.973 Base-Backbone interact. energy: -2.233 local terms energy: -112.065233 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -370.034697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.034697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.034697 (E_RNA) where: Base-Base interactions energy: -256.893 where: short stacking energy: -104.796 Base-Backbone interact. energy: 0.104 local terms energy: -113.245462 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -354.228818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.228818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.228818 (E_RNA) where: Base-Base interactions energy: -239.247 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.118 local terms energy: -114.863872 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -344.687627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.687627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.687627 (E_RNA) where: Base-Base interactions energy: -237.317 where: short stacking energy: -92.972 Base-Backbone interact. energy: -0.267 local terms energy: -107.104387 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -17.829 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: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -274.811849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.811849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.811849 (E_RNA) where: Base-Base interactions energy: -187.542 where: short stacking energy: -76.672 Base-Backbone interact. energy: -0.515 local terms energy: -86.755004 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -310.372613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.372613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.372613 (E_RNA) where: Base-Base interactions energy: -199.327 where: short stacking energy: -80.254 Base-Backbone interact. energy: 0.109 local terms energy: -111.153949 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -133.195548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.195548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.195548 (E_RNA) where: Base-Base interactions energy: -59.136 where: short stacking energy: -20.371 Base-Backbone interact. energy: -0.978 local terms energy: -73.081487 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -130.340651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.340651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.340651 (E_RNA) where: Base-Base interactions energy: -52.577 where: short stacking energy: -47.917 Base-Backbone interact. energy: -1.020 local terms energy: -76.743889 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -15.111 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: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -128.958144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.958144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.958144 (E_RNA) where: Base-Base interactions energy: -54.865 where: short stacking energy: -35.098 Base-Backbone interact. energy: -0.478 local terms energy: -73.614935 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -1.690 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: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -370.534222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.534222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.534222 (E_RNA) where: Base-Base interactions energy: -254.866 where: short stacking energy: -105.439 Base-Backbone interact. energy: -1.254 local terms energy: -114.414320 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -358.145899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.145899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.145899 (E_RNA) where: Base-Base interactions energy: -243.267 where: short stacking energy: -95.362 Base-Backbone interact. energy: -1.108 local terms energy: -113.770703 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -18.998 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: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -367.387863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.387863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.387863 (E_RNA) where: Base-Base interactions energy: -256.205 where: short stacking energy: -100.834 Base-Backbone interact. energy: -0.466 local terms energy: -110.717679 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -340.006686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.006686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.006686 (E_RNA) where: Base-Base interactions energy: -233.891 where: short stacking energy: -88.867 Base-Backbone interact. energy: -0.220 local terms energy: -105.895638 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -334.616923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.616923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.616923 (E_RNA) where: Base-Base interactions energy: -230.956 where: short stacking energy: -104.954 Base-Backbone interact. energy: -0.179 local terms energy: -103.482043 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -312.503583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.503583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.503583 (E_RNA) where: Base-Base interactions energy: -210.014 where: short stacking energy: -90.537 Base-Backbone interact. energy: -0.997 local terms energy: -101.492628 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -252.096575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.096575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.096575 (E_RNA) where: Base-Base interactions energy: -156.448 where: short stacking energy: -79.414 Base-Backbone interact. energy: -0.691 local terms energy: -94.957278 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -135.170968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.170968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.170968 (E_RNA) where: Base-Base interactions energy: -76.607 where: short stacking energy: -39.742 Base-Backbone interact. energy: -0.512 local terms energy: -58.052770 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -141.251213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.251213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.251213 (E_RNA) where: Base-Base interactions energy: -69.956 where: short stacking energy: -50.529 Base-Backbone interact. energy: -0.297 local terms energy: -70.997893 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -117.946920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.946920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.946920 (E_RNA) where: Base-Base interactions energy: -42.490 where: short stacking energy: -31.154 Base-Backbone interact. energy: -0.236 local terms energy: -75.220579 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: 0.367 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -369.128552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.128552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.128552 (E_RNA) where: Base-Base interactions energy: -266.104 where: short stacking energy: -107.291 Base-Backbone interact. energy: -1.041 local terms energy: -101.983691 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -373.236084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.236084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.236084 (E_RNA) where: Base-Base interactions energy: -262.076 where: short stacking energy: -103.223 Base-Backbone interact. energy: -0.362 local terms energy: -110.798652 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -371.040463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.040463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.040463 (E_RNA) where: Base-Base interactions energy: -251.972 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.210 local terms energy: -118.858401 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -354.727126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.727126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.727126 (E_RNA) where: Base-Base interactions energy: -249.452 where: short stacking energy: -93.922 Base-Backbone interact. energy: -0.324 local terms energy: -104.951538 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -302.866810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.866810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.866810 (E_RNA) where: Base-Base interactions energy: -195.333 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.383 local terms energy: -107.150861 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -24.475 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: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -315.160352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.160352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.160352 (E_RNA) where: Base-Base interactions energy: -203.491 where: short stacking energy: -94.022 Base-Backbone interact. energy: -0.198 local terms energy: -111.471358 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.263 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -269.869588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.869588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.869588 (E_RNA) where: Base-Base interactions energy: -169.998 where: short stacking energy: -86.918 Base-Backbone interact. energy: -0.035 local terms energy: -99.836344 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -4.233 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -135.707146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.707146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.707146 (E_RNA) where: Base-Base interactions energy: -63.571 where: short stacking energy: -54.528 Base-Backbone interact. energy: 0.902 local terms energy: -73.038148 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -130.630000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.630000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.630000 (E_RNA) where: Base-Base interactions energy: -52.234 where: short stacking energy: -46.954 Base-Backbone interact. energy: -0.151 local terms energy: -78.244018 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -10.851 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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -162.734663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.734663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.734663 (E_RNA) where: Base-Base interactions energy: -90.533 where: short stacking energy: -44.594 Base-Backbone interact. energy: -0.211 local terms energy: -71.990542 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -377.593311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.593311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.593311 (E_RNA) where: Base-Base interactions energy: -263.284 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.287 local terms energy: -114.023089 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -370.007048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.007048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.007048 (E_RNA) where: Base-Base interactions energy: -260.464 where: short stacking energy: -93.673 Base-Backbone interact. energy: -0.307 local terms energy: -109.235936 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -26.048 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: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -358.243918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.243918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.243918 (E_RNA) where: Base-Base interactions energy: -254.432 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.283 local terms energy: -103.528986 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -350.427822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.427822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.427822 (E_RNA) where: Base-Base interactions energy: -245.590 where: short stacking energy: -93.416 Base-Backbone interact. energy: -0.638 local terms energy: -104.200054 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -329.068986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.068986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.068986 (E_RNA) where: Base-Base interactions energy: -220.880 where: short stacking energy: -100.666 Base-Backbone interact. energy: -0.254 local terms energy: -107.934637 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -16.177 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: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -327.905588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.905588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.905588 (E_RNA) where: Base-Base interactions energy: -226.177 where: short stacking energy: -103.819 Base-Backbone interact. energy: -0.072 local terms energy: -101.656352 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -15.958 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: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -254.389415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.389415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.389415 (E_RNA) where: Base-Base interactions energy: -167.824 where: short stacking energy: -76.417 Base-Backbone interact. energy: -0.139 local terms energy: -86.425572 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -150.579955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.579955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.579955 (E_RNA) where: Base-Base interactions energy: -77.761 where: short stacking energy: -32.844 Base-Backbone interact. energy: 0.678 local terms energy: -73.497211 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -131.935255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.935255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.935255 (E_RNA) where: Base-Base interactions energy: -51.752 where: short stacking energy: -40.113 Base-Backbone interact. energy: -0.453 local terms energy: -79.730281 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -150.173529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.173529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.173529 (E_RNA) where: Base-Base interactions energy: -85.363 where: short stacking energy: -42.088 Base-Backbone interact. energy: 0.081 local terms energy: -64.891364 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -373.059455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.059455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.059455 (E_RNA) where: Base-Base interactions energy: -254.604 where: short stacking energy: -102.827 Base-Backbone interact. energy: -0.958 local terms energy: -117.496983 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -363.072256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.072256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.072256 (E_RNA) where: Base-Base interactions energy: -245.954 where: short stacking energy: -85.962 Base-Backbone interact. energy: -0.906 local terms energy: -116.211774 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -28.346 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -363.442230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.442230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.442230 (E_RNA) where: Base-Base interactions energy: -256.156 where: short stacking energy: -99.509 Base-Backbone interact. energy: -0.351 local terms energy: -106.935298 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -11.617 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -346.082074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.082074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.082074 (E_RNA) where: Base-Base interactions energy: -240.678 where: short stacking energy: -94.067 Base-Backbone interact. energy: 1.378 local terms energy: -106.781193 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -331.011811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.011811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.011811 (E_RNA) where: Base-Base interactions energy: -224.634 where: short stacking energy: -97.984 Base-Backbone interact. energy: -0.830 local terms energy: -105.548212 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -22.889 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: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -314.455189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.455189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.455189 (E_RNA) where: Base-Base interactions energy: -218.476 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.565 local terms energy: -95.414528 where: bonds (distance) C4'-P energy: -10.763 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -249.514862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.514862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.514862 (E_RNA) where: Base-Base interactions energy: -162.279 where: short stacking energy: -79.583 Base-Backbone interact. energy: 0.134 local terms energy: -87.369772 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -17.426 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -175.537866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.537866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.537866 (E_RNA) where: Base-Base interactions energy: -89.985 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.612 local terms energy: -84.941605 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -6.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -171.827767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.827767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.827767 (E_RNA) where: Base-Base interactions energy: -97.895 where: short stacking energy: -42.721 Base-Backbone interact. energy: -0.161 local terms energy: -73.772186 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -115.153576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.153576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.153576 (E_RNA) where: Base-Base interactions energy: -33.500 where: short stacking energy: -26.771 Base-Backbone interact. energy: 0.018 local terms energy: -81.672359 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -14.263 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: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -372.499394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.499394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.499394 (E_RNA) where: Base-Base interactions energy: -256.146 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.733 local terms energy: -115.620842 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -370.384153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.384153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.384153 (E_RNA) where: Base-Base interactions energy: -250.225 where: short stacking energy: -97.934 Base-Backbone interact. energy: -0.748 local terms energy: -119.410812 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -357.869361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.869361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.869361 (E_RNA) where: Base-Base interactions energy: -244.179 where: short stacking energy: -94.705 Base-Backbone interact. energy: -0.526 local terms energy: -113.164339 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -341.373690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.373690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.373690 (E_RNA) where: Base-Base interactions energy: -235.853 where: short stacking energy: -85.135 Base-Backbone interact. energy: -0.229 local terms energy: -105.291608 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -10.058 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: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -331.418828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.418828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.418828 (E_RNA) where: Base-Base interactions energy: -218.868 where: short stacking energy: -96.152 Base-Backbone interact. energy: -0.816 local terms energy: -111.735733 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -308.713555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.713555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.713555 (E_RNA) where: Base-Base interactions energy: -204.573 where: short stacking energy: -93.547 Base-Backbone interact. energy: -0.308 local terms energy: -103.832772 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -253.701504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.701504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.701504 (E_RNA) where: Base-Base interactions energy: -155.482 where: short stacking energy: -84.012 Base-Backbone interact. energy: -0.693 local terms energy: -97.526509 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -20.715 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: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -171.366620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.366620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.366620 (E_RNA) where: Base-Base interactions energy: -89.016 where: short stacking energy: -58.111 Base-Backbone interact. energy: -0.032 local terms energy: -82.318439 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -123.020162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.020162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.020162 (E_RNA) where: Base-Base interactions energy: -47.006 where: short stacking energy: -44.321 Base-Backbone interact. energy: -1.305 local terms energy: -74.709280 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -113.662131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.662131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.662131 (E_RNA) where: Base-Base interactions energy: -51.258 where: short stacking energy: -47.642 Base-Backbone interact. energy: -0.103 local terms energy: -62.300301 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -374.481213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.481213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.481213 (E_RNA) where: Base-Base interactions energy: -264.222 where: short stacking energy: -102.889 Base-Backbone interact. energy: -0.674 local terms energy: -109.585385 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -14.897 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: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -368.761733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.761733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.761733 (E_RNA) where: Base-Base interactions energy: -261.924 where: short stacking energy: -102.528 Base-Backbone interact. energy: 0.790 local terms energy: -107.627969 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -358.585038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.585038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.585038 (E_RNA) where: Base-Base interactions energy: -249.213 where: short stacking energy: -101.816 Base-Backbone interact. energy: -0.018 local terms energy: -109.354419 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -371.337047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.337047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.337047 (E_RNA) where: Base-Base interactions energy: -266.831 where: short stacking energy: -107.244 Base-Backbone interact. energy: 0.970 local terms energy: -105.476196 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -328.617069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.617069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.617069 (E_RNA) where: Base-Base interactions energy: -222.704 where: short stacking energy: -97.345 Base-Backbone interact. energy: -0.217 local terms energy: -105.696257 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -311.330215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.330215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.330215 (E_RNA) where: Base-Base interactions energy: -204.564 where: short stacking energy: -86.615 Base-Backbone interact. energy: -1.074 local terms energy: -105.692423 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -269.972092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.972092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.972092 (E_RNA) where: Base-Base interactions energy: -175.161 where: short stacking energy: -91.218 Base-Backbone interact. energy: -0.071 local terms energy: -94.740280 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -173.966095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.966095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.966095 (E_RNA) where: Base-Base interactions energy: -95.971 where: short stacking energy: -52.472 Base-Backbone interact. energy: -0.155 local terms energy: -77.840284 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -125.083752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.083752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.083752 (E_RNA) where: Base-Base interactions energy: -55.481 where: short stacking energy: -40.159 Base-Backbone interact. energy: -0.323 local terms energy: -69.278962 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -108.174219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.174219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.174219 (E_RNA) where: Base-Base interactions energy: -35.402 where: short stacking energy: -27.259 Base-Backbone interact. energy: -0.297 local terms energy: -72.474832 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: 5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -372.853814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.853814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.853814 (E_RNA) where: Base-Base interactions energy: -258.370 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.277 local terms energy: -114.206314 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -350.283990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.283990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.283990 (E_RNA) where: Base-Base interactions energy: -250.688 where: short stacking energy: -95.725 Base-Backbone interact. energy: 1.788 local terms energy: -101.384168 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -365.028081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.028081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.028081 (E_RNA) where: Base-Base interactions energy: -249.556 where: short stacking energy: -104.091 Base-Backbone interact. energy: 0.945 local terms energy: -116.417392 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -331.910396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.910396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.910396 (E_RNA) where: Base-Base interactions energy: -222.971 where: short stacking energy: -97.888 Base-Backbone interact. energy: -0.287 local terms energy: -108.652739 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -18.365 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: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -351.061044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.061044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.061044 (E_RNA) where: Base-Base interactions energy: -247.924 where: short stacking energy: -92.761 Base-Backbone interact. energy: -0.316 local terms energy: -102.821489 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -320.740864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.740864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.740864 (E_RNA) where: Base-Base interactions energy: -215.731 where: short stacking energy: -101.031 Base-Backbone interact. energy: -1.976 local terms energy: -103.034348 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -10.838 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -262.824718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.824718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.824718 (E_RNA) where: Base-Base interactions energy: -172.919 where: short stacking energy: -77.928 Base-Backbone interact. energy: 2.268 local terms energy: -92.173765 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -201.665490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.665490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.665490 (E_RNA) where: Base-Base interactions energy: -117.060 where: short stacking energy: -61.930 Base-Backbone interact. energy: -1.160 local terms energy: -83.445119 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -12.869 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: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -125.738370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.738370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.738370 (E_RNA) where: Base-Base interactions energy: -63.507 where: short stacking energy: -29.624 Base-Backbone interact. energy: -0.547 local terms energy: -61.684946 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -161.563676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.563676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.563676 (E_RNA) where: Base-Base interactions energy: -90.081 where: short stacking energy: -51.598 Base-Backbone interact. energy: -0.782 local terms energy: -70.700085 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -371.193449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.193449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.193449 (E_RNA) where: Base-Base interactions energy: -259.823 where: short stacking energy: -107.290 Base-Backbone interact. energy: -0.342 local terms energy: -111.028921 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -357.076587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.076587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.076587 (E_RNA) where: Base-Base interactions energy: -247.226 where: short stacking energy: -96.591 Base-Backbone interact. energy: -1.238 local terms energy: -108.612221 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -363.583203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.583203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.583203 (E_RNA) where: Base-Base interactions energy: -246.472 where: short stacking energy: -84.889 Base-Backbone interact. energy: -0.390 local terms energy: -116.721807 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -14.793 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: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -330.547355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.547355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.547355 (E_RNA) where: Base-Base interactions energy: -220.896 where: short stacking energy: -97.914 Base-Backbone interact. energy: 0.030 local terms energy: -109.680938 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -28.265 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: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -355.556123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.556123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.556123 (E_RNA) where: Base-Base interactions energy: -253.386 where: short stacking energy: -98.129 Base-Backbone interact. energy: -0.422 local terms energy: -101.748568 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -17.132 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: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -323.653539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.653539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.653539 (E_RNA) where: Base-Base interactions energy: -217.963 where: short stacking energy: -92.648 Base-Backbone interact. energy: -0.177 local terms energy: -105.513708 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -16.140 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: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -224.970967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.970967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.970967 (E_RNA) where: Base-Base interactions energy: -144.059 where: short stacking energy: -67.204 Base-Backbone interact. energy: 0.979 local terms energy: -81.891124 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -9.597 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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -256.632280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.632280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.632280 (E_RNA) where: Base-Base interactions energy: -160.328 where: short stacking energy: -92.192 Base-Backbone interact. energy: 0.436 local terms energy: -96.739582 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -173.075577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.075577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.075577 (E_RNA) where: Base-Base interactions energy: -88.151 where: short stacking energy: -52.788 Base-Backbone interact. energy: -1.067 local terms energy: -83.857031 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -11.031 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: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -120.676608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.676608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.676608 (E_RNA) where: Base-Base interactions energy: -64.839 where: short stacking energy: -33.272 Base-Backbone interact. energy: 2.543 local terms energy: -58.380910 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: 1.268 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: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -373.110602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.110602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.110602 (E_RNA) where: Base-Base interactions energy: -254.437 where: short stacking energy: -100.612 Base-Backbone interact. energy: -0.217 local terms energy: -118.456989 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -26.186 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: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -370.070956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.070956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.070956 (E_RNA) where: Base-Base interactions energy: -257.696 where: short stacking energy: -95.241 Base-Backbone interact. energy: -0.365 local terms energy: -112.010431 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -349.910768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.910768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.910768 (E_RNA) where: Base-Base interactions energy: -236.662 where: short stacking energy: -99.771 Base-Backbone interact. energy: -0.146 local terms energy: -113.102664 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -358.422880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.422880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.422880 (E_RNA) where: Base-Base interactions energy: -246.037 where: short stacking energy: -86.078 Base-Backbone interact. energy: -0.403 local terms energy: -111.982982 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -329.954890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.954890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.954890 (E_RNA) where: Base-Base interactions energy: -225.027 where: short stacking energy: -102.050 Base-Backbone interact. energy: -0.012 local terms energy: -104.916423 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -25.744 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: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -310.046399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.046399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.046399 (E_RNA) where: Base-Base interactions energy: -215.442 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.183 local terms energy: -94.421696 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -225.146186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.146186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.146186 (E_RNA) where: Base-Base interactions energy: -130.123 where: short stacking energy: -75.005 Base-Backbone interact. energy: -0.510 local terms energy: -94.513524 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -252.635975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.635975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.635975 (E_RNA) where: Base-Base interactions energy: -160.469 where: short stacking energy: -80.812 Base-Backbone interact. energy: -0.011 local terms energy: -92.156053 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -14.801 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: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -125.777826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.777826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.777826 (E_RNA) where: Base-Base interactions energy: -46.769 where: short stacking energy: -42.693 Base-Backbone interact. energy: -0.464 local terms energy: -78.544617 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -11.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -120.335814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.335814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.335814 (E_RNA) where: Base-Base interactions energy: -43.563 where: short stacking energy: -36.353 Base-Backbone interact. energy: -0.146 local terms energy: -76.627016 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -375.732105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.732105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.732105 (E_RNA) where: Base-Base interactions energy: -256.993 where: short stacking energy: -104.097 Base-Backbone interact. energy: -0.139 local terms energy: -118.600097 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -367.537766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.537766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.537766 (E_RNA) where: Base-Base interactions energy: -258.515 where: short stacking energy: -99.048 Base-Backbone interact. energy: -0.484 local terms energy: -108.538628 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -18.465 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: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -369.102167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.102167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.102167 (E_RNA) where: Base-Base interactions energy: -250.454 where: short stacking energy: -92.189 Base-Backbone interact. energy: -1.552 local terms energy: -117.096255 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -26.544 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -348.591248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.591248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.591248 (E_RNA) where: Base-Base interactions energy: -243.645 where: short stacking energy: -100.338 Base-Backbone interact. energy: -0.224 local terms energy: -104.722088 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -320.440410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.440410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.440410 (E_RNA) where: Base-Base interactions energy: -211.722 where: short stacking energy: -92.995 Base-Backbone interact. energy: -0.645 local terms energy: -108.072950 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -305.547888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.547888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.547888 (E_RNA) where: Base-Base interactions energy: -221.664 where: short stacking energy: -89.495 Base-Backbone interact. energy: -0.095 local terms energy: -83.788932 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -15.965 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: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -264.811164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.811164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.811164 (E_RNA) where: Base-Base interactions energy: -167.586 where: short stacking energy: -87.833 Base-Backbone interact. energy: -0.155 local terms energy: -97.070200 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -21.941 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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -211.055868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.055868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.055868 (E_RNA) where: Base-Base interactions energy: -123.846 where: short stacking energy: -71.357 Base-Backbone interact. energy: -0.165 local terms energy: -87.044713 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -16.213 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -125.721376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.721376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.721376 (E_RNA) where: Base-Base interactions energy: -43.858 where: short stacking energy: -42.352 Base-Backbone interact. energy: -0.089 local terms energy: -81.774307 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -154.976305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.976305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.976305 (E_RNA) where: Base-Base interactions energy: -85.337 where: short stacking energy: -50.462 Base-Backbone interact. energy: -0.345 local terms energy: -69.293978 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -6.901 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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -372.503682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.503682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.503682 (E_RNA) where: Base-Base interactions energy: -258.968 where: short stacking energy: -100.837 Base-Backbone interact. energy: -0.312 local terms energy: -113.223113 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -14.575 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: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -369.680651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.680651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.680651 (E_RNA) where: Base-Base interactions energy: -258.820 where: short stacking energy: -99.459 Base-Backbone interact. energy: -0.354 local terms energy: -110.505736 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -370.700551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.700551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.700551 (E_RNA) where: Base-Base interactions energy: -271.305 where: short stacking energy: -103.199 Base-Backbone interact. energy: 2.051 local terms energy: -101.447056 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -348.535965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.535965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.535965 (E_RNA) where: Base-Base interactions energy: -243.827 where: short stacking energy: -95.459 Base-Backbone interact. energy: -0.132 local terms energy: -104.576633 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -317.437010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.437010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.437010 (E_RNA) where: Base-Base interactions energy: -208.407 where: short stacking energy: -101.892 Base-Backbone interact. energy: -0.051 local terms energy: -108.979364 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -16.977 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: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -301.693414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.693414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.693414 (E_RNA) where: Base-Base interactions energy: -205.403 where: short stacking energy: -90.969 Base-Backbone interact. energy: 0.250 local terms energy: -96.540718 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -16.584 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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -246.699909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.699909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.699909 (E_RNA) where: Base-Base interactions energy: -158.447 where: short stacking energy: -75.138 Base-Backbone interact. energy: -0.082 local terms energy: -88.170806 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -219.352570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.352570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.352570 (E_RNA) where: Base-Base interactions energy: -130.967 where: short stacking energy: -58.873 Base-Backbone interact. energy: -0.748 local terms energy: -87.637807 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -119.041066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.041066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.041066 (E_RNA) where: Base-Base interactions energy: -51.716 where: short stacking energy: -46.787 Base-Backbone interact. energy: -0.170 local terms energy: -67.155331 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -4.798 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -111.586059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.586059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.586059 (E_RNA) where: Base-Base interactions energy: -45.908 where: short stacking energy: -45.908 Base-Backbone interact. energy: 0.130 local terms energy: -65.807824 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -382.137027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.137027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.137027 (E_RNA) where: Base-Base interactions energy: -261.515 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.519 local terms energy: -120.103270 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -14.578 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -359.955698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.955698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.955698 (E_RNA) where: Base-Base interactions energy: -251.323 where: short stacking energy: -100.840 Base-Backbone interact. energy: 0.025 local terms energy: -108.657115 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -340.755855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.755855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.755855 (E_RNA) where: Base-Base interactions energy: -244.707 where: short stacking energy: -103.370 Base-Backbone interact. energy: 0.197 local terms energy: -96.246290 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -358.384768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.384768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.384768 (E_RNA) where: Base-Base interactions energy: -253.574 where: short stacking energy: -89.933 Base-Backbone interact. energy: -1.146 local terms energy: -103.664817 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -321.252834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.252834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.252834 (E_RNA) where: Base-Base interactions energy: -219.463 where: short stacking energy: -89.239 Base-Backbone interact. energy: -0.087 local terms energy: -101.703038 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -15.624 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: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -316.331110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.331110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.331110 (E_RNA) where: Base-Base interactions energy: -216.775 where: short stacking energy: -97.009 Base-Backbone interact. energy: -0.018 local terms energy: -99.537369 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -216.139890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.139890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.139890 (E_RNA) where: Base-Base interactions energy: -125.421 where: short stacking energy: -61.397 Base-Backbone interact. energy: 0.146 local terms energy: -90.865767 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -14.474 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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -259.867892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.867892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.867892 (E_RNA) where: Base-Base interactions energy: -172.562 where: short stacking energy: -82.399 Base-Backbone interact. energy: -0.073 local terms energy: -87.232624 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -8.045 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: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -114.699398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.699398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.699398 (E_RNA) where: Base-Base interactions energy: -40.421 where: short stacking energy: -37.282 Base-Backbone interact. energy: -0.463 local terms energy: -73.815108 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -117.974412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.974412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.974412 (E_RNA) where: Base-Base interactions energy: -55.227 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.626 local terms energy: -62.121749 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -375.434623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.434623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.434623 (E_RNA) where: Base-Base interactions energy: -262.594 where: short stacking energy: -109.890 Base-Backbone interact. energy: -0.037 local terms energy: -112.803118 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -355.107200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.107200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.107200 (E_RNA) where: Base-Base interactions energy: -242.650 where: short stacking energy: -100.663 Base-Backbone interact. energy: 0.801 local terms energy: -113.258515 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -16.254 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: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -365.635589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.635589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.635589 (E_RNA) where: Base-Base interactions energy: -254.015 where: short stacking energy: -95.960 Base-Backbone interact. energy: -0.873 local terms energy: -110.747744 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -359.908556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.908556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.908556 (E_RNA) where: Base-Base interactions energy: -254.963 where: short stacking energy: -101.817 Base-Backbone interact. energy: -0.466 local terms energy: -104.480006 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -343.356487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.356487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.356487 (E_RNA) where: Base-Base interactions energy: -229.578 where: short stacking energy: -103.700 Base-Backbone interact. energy: -0.209 local terms energy: -113.569410 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -17.186 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: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -324.227003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.227003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.227003 (E_RNA) where: Base-Base interactions energy: -218.879 where: short stacking energy: -96.936 Base-Backbone interact. energy: 0.145 local terms energy: -105.493039 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -231.767645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.767645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.767645 (E_RNA) where: Base-Base interactions energy: -146.473 where: short stacking energy: -75.855 Base-Backbone interact. energy: -0.047 local terms energy: -85.247628 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -235.408933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.408933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.408933 (E_RNA) where: Base-Base interactions energy: -148.292 where: short stacking energy: -65.525 Base-Backbone interact. energy: -0.152 local terms energy: -86.964838 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -119.994988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.994988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.994988 (E_RNA) where: Base-Base interactions energy: -38.375 where: short stacking energy: -38.375 Base-Backbone interact. energy: 0.399 local terms energy: -82.019592 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -156.198774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.198774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.198774 (E_RNA) where: Base-Base interactions energy: -80.821 where: short stacking energy: -39.334 Base-Backbone interact. energy: -0.677 local terms energy: -74.701043 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: 1.082 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: 440 Temperature: 0.900000 Total energy: -376.870858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.870858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.870858 (E_RNA) where: Base-Base interactions energy: -263.481 where: short stacking energy: -104.712 Base-Backbone interact. energy: -0.337 local terms energy: -113.052510 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -346.406354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.406354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.406354 (E_RNA) where: Base-Base interactions energy: -232.754 where: short stacking energy: -99.415 Base-Backbone interact. energy: 0.882 local terms energy: -114.534430 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -364.125429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.125429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.125429 (E_RNA) where: Base-Base interactions energy: -256.276 where: short stacking energy: -99.977 Base-Backbone interact. energy: -0.863 local terms energy: -106.986488 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -23.949 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: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -354.913767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.913767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.913767 (E_RNA) where: Base-Base interactions energy: -248.752 where: short stacking energy: -94.038 Base-Backbone interact. energy: -0.366 local terms energy: -105.796220 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -334.246052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.246052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.246052 (E_RNA) where: Base-Base interactions energy: -230.308 where: short stacking energy: -105.661 Base-Backbone interact. energy: -0.054 local terms energy: -103.884722 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -313.416053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.416053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.416053 (E_RNA) where: Base-Base interactions energy: -209.056 where: short stacking energy: -94.061 Base-Backbone interact. energy: -0.153 local terms energy: -104.207703 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -24.530 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: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -242.692223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.692223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.692223 (E_RNA) where: Base-Base interactions energy: -151.968 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.241 local terms energy: -90.483637 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -253.784297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.784297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.784297 (E_RNA) where: Base-Base interactions energy: -163.768 where: short stacking energy: -75.303 Base-Backbone interact. energy: -1.267 local terms energy: -88.749597 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -165.096297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.096297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.096297 (E_RNA) where: Base-Base interactions energy: -105.741 where: short stacking energy: -52.846 Base-Backbone interact. energy: -0.728 local terms energy: -58.627542 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -1.275 tors. eta vs tors. theta energy: -1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -116.104153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.104153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.104153 (E_RNA) where: Base-Base interactions energy: -44.919 where: short stacking energy: -43.853 Base-Backbone interact. energy: 0.326 local terms energy: -71.510482 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -373.829985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.829985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.829985 (E_RNA) where: Base-Base interactions energy: -267.293 where: short stacking energy: -101.822 Base-Backbone interact. energy: 0.035 local terms energy: -106.571761 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -24.435 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: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -370.874215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.874215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.874215 (E_RNA) where: Base-Base interactions energy: -264.315 where: short stacking energy: -106.124 Base-Backbone interact. energy: -0.114 local terms energy: -106.444604 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -346.343289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.343289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.343289 (E_RNA) where: Base-Base interactions energy: -235.252 where: short stacking energy: -91.495 Base-Backbone interact. energy: -0.290 local terms energy: -110.801284 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -339.626062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.626062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.626062 (E_RNA) where: Base-Base interactions energy: -242.615 where: short stacking energy: -98.543 Base-Backbone interact. energy: -0.384 local terms energy: -96.626628 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -18.164 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: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -336.960697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.960697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.960697 (E_RNA) where: Base-Base interactions energy: -224.472 where: short stacking energy: -95.652 Base-Backbone interact. energy: -0.018 local terms energy: -112.471572 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -323.833445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.833445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.833445 (E_RNA) where: Base-Base interactions energy: -213.472 where: short stacking energy: -91.727 Base-Backbone interact. energy: -1.193 local terms energy: -109.167999 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -213.103565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.103565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.103565 (E_RNA) where: Base-Base interactions energy: -138.334 where: short stacking energy: -70.988 Base-Backbone interact. energy: 1.893 local terms energy: -76.662124 where: bonds (distance) C4'-P energy: -10.042 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -251.639076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.639076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.639076 (E_RNA) where: Base-Base interactions energy: -163.757 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.425 local terms energy: -87.457995 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -120.855517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.855517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.855517 (E_RNA) where: Base-Base interactions energy: -36.522 where: short stacking energy: -36.522 Base-Backbone interact. energy: -0.118 local terms energy: -84.215244 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -122.386879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.386879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.386879 (E_RNA) where: Base-Base interactions energy: -48.710 where: short stacking energy: -44.275 Base-Backbone interact. energy: -0.344 local terms energy: -73.332639 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -378.772031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.772031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.772031 (E_RNA) where: Base-Base interactions energy: -271.364 where: short stacking energy: -102.843 Base-Backbone interact. energy: -0.627 local terms energy: -106.780324 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -17.572 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: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -356.984294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.984294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.984294 (E_RNA) where: Base-Base interactions energy: -242.145 where: short stacking energy: -90.478 Base-Backbone interact. energy: -0.227 local terms energy: -114.611640 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -14.842 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: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -354.487377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.487377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.487377 (E_RNA) where: Base-Base interactions energy: -237.959 where: short stacking energy: -99.628 Base-Backbone interact. energy: 2.442 local terms energy: -118.969733 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -350.415857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.415857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.415857 (E_RNA) where: Base-Base interactions energy: -244.446 where: short stacking energy: -91.856 Base-Backbone interact. energy: -1.509 local terms energy: -104.460830 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -313.879257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.879257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.879257 (E_RNA) where: Base-Base interactions energy: -201.936 where: short stacking energy: -82.543 Base-Backbone interact. energy: -0.198 local terms energy: -111.745053 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -329.113154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.113154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.113154 (E_RNA) where: Base-Base interactions energy: -221.570 where: short stacking energy: -96.857 Base-Backbone interact. energy: -0.186 local terms energy: -107.356695 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -282.078957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.078957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.078957 (E_RNA) where: Base-Base interactions energy: -171.373 where: short stacking energy: -91.555 Base-Backbone interact. energy: -0.007 local terms energy: -110.699709 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -212.834129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.834129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.834129 (E_RNA) where: Base-Base interactions energy: -119.481 where: short stacking energy: -47.463 Base-Backbone interact. energy: 0.075 local terms energy: -93.428047 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -153.809489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.809489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.809489 (E_RNA) where: Base-Base interactions energy: -80.003 where: short stacking energy: -55.245 Base-Backbone interact. energy: -0.186 local terms energy: -73.620831 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -154.334249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.334249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.334249 (E_RNA) where: Base-Base interactions energy: -78.144 where: short stacking energy: -47.284 Base-Backbone interact. energy: -0.402 local terms energy: -75.788204 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -372.670266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.670266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.670266 (E_RNA) where: Base-Base interactions energy: -261.003 where: short stacking energy: -93.955 Base-Backbone interact. energy: 0.539 local terms energy: -112.205601 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -27.313 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -362.305212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.305212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.305212 (E_RNA) where: Base-Base interactions energy: -244.555 where: short stacking energy: -101.565 Base-Backbone interact. energy: -0.006 local terms energy: -117.743486 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -16.137 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: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -344.604226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.604226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.604226 (E_RNA) where: Base-Base interactions energy: -239.183 where: short stacking energy: -98.509 Base-Backbone interact. energy: 0.321 local terms energy: -105.742173 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -26.623 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -355.139529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.139529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.139529 (E_RNA) where: Base-Base interactions energy: -250.742 where: short stacking energy: -94.527 Base-Backbone interact. energy: -0.557 local terms energy: -103.840731 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -16.016 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -314.640239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.640239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.640239 (E_RNA) where: Base-Base interactions energy: -210.632 where: short stacking energy: -84.544 Base-Backbone interact. energy: -0.219 local terms energy: -103.788884 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -339.715697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.715697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.715697 (E_RNA) where: Base-Base interactions energy: -232.547 where: short stacking energy: -109.413 Base-Backbone interact. energy: -0.477 local terms energy: -106.691178 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -18.577 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: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -271.310990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.310990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.310990 (E_RNA) where: Base-Base interactions energy: -173.594 where: short stacking energy: -86.842 Base-Backbone interact. energy: -0.032 local terms energy: -97.685469 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -17.398 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: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -128.778661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.778661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.778661 (E_RNA) where: Base-Base interactions energy: -52.960 where: short stacking energy: -50.290 Base-Backbone interact. energy: -0.118 local terms energy: -75.701004 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -197.419402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.419402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.419402 (E_RNA) where: Base-Base interactions energy: -126.387 where: short stacking energy: -56.526 Base-Backbone interact. energy: -0.376 local terms energy: -70.656727 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -1.973 tors. eta vs tors. theta energy: -7.377 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -138.258084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.258084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.258084 (E_RNA) where: Base-Base interactions energy: -73.503 where: short stacking energy: -33.960 Base-Backbone interact. energy: -0.026 local terms energy: -64.729141 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -372.727921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.727921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.727921 (E_RNA) where: Base-Base interactions energy: -260.192 where: short stacking energy: -101.855 Base-Backbone interact. energy: 0.288 local terms energy: -112.823252 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -26.545 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: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -367.249856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.249856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.249856 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -101.387 Base-Backbone interact. energy: -1.238 local terms energy: -104.904245 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -26.952 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: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -371.548299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.548299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.548299 (E_RNA) where: Base-Base interactions energy: -262.085 where: short stacking energy: -108.899 Base-Backbone interact. energy: 0.730 local terms energy: -110.192565 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -332.310244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.310244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.310244 (E_RNA) where: Base-Base interactions energy: -222.321 where: short stacking energy: -94.687 Base-Backbone interact. energy: -0.023 local terms energy: -109.966884 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -341.745645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.745645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.745645 (E_RNA) where: Base-Base interactions energy: -226.698 where: short stacking energy: -107.685 Base-Backbone interact. energy: -0.297 local terms energy: -114.750703 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -31.105 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: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -303.787395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.787395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.787395 (E_RNA) where: Base-Base interactions energy: -205.587 where: short stacking energy: -90.548 Base-Backbone interact. energy: -0.589 local terms energy: -97.611199 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -14.840 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: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -264.454056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.454056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.454056 (E_RNA) where: Base-Base interactions energy: -173.343 where: short stacking energy: -85.265 Base-Backbone interact. energy: -0.265 local terms energy: -90.845664 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -125.637796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.637796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.637796 (E_RNA) where: Base-Base interactions energy: -48.011 where: short stacking energy: -46.044 Base-Backbone interact. energy: 0.808 local terms energy: -78.434237 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -194.452016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.452016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.452016 (E_RNA) where: Base-Base interactions energy: -124.630 where: short stacking energy: -55.241 Base-Backbone interact. energy: -0.532 local terms energy: -69.290574 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -5.961 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: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -112.541940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.541940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.541940 (E_RNA) where: Base-Base interactions energy: -41.856 where: short stacking energy: -44.656 Base-Backbone interact. energy: 0.410 local terms energy: -71.096385 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -378.391543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.391543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.391543 (E_RNA) where: Base-Base interactions energy: -269.823 where: short stacking energy: -102.785 Base-Backbone interact. energy: -0.472 local terms energy: -108.096970 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -28.662 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: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -372.374497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.374497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.374497 (E_RNA) where: Base-Base interactions energy: -262.279 where: short stacking energy: -95.080 Base-Backbone interact. energy: -0.694 local terms energy: -109.401406 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -26.823 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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -367.416961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.416961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.416961 (E_RNA) where: Base-Base interactions energy: -262.680 where: short stacking energy: -103.058 Base-Backbone interact. energy: -0.245 local terms energy: -104.492034 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -337.898641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.898641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.898641 (E_RNA) where: Base-Base interactions energy: -229.505 where: short stacking energy: -93.895 Base-Backbone interact. energy: -0.215 local terms energy: -108.178962 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -334.434153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.434153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.434153 (E_RNA) where: Base-Base interactions energy: -227.107 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.200 local terms energy: -107.127115 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -30.014 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: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -308.970259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.970259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.970259 (E_RNA) where: Base-Base interactions energy: -214.496 where: short stacking energy: -88.890 Base-Backbone interact. energy: -0.656 local terms energy: -93.818674 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -269.647851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.647851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.647851 (E_RNA) where: Base-Base interactions energy: -165.240 where: short stacking energy: -86.501 Base-Backbone interact. energy: -0.261 local terms energy: -104.146065 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -15.819 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: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -264.020768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.020768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.020768 (E_RNA) where: Base-Base interactions energy: -176.935 where: short stacking energy: -81.177 Base-Backbone interact. energy: -0.035 local terms energy: -87.050882 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -129.535728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.535728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.535728 (E_RNA) where: Base-Base interactions energy: -47.176 where: short stacking energy: -43.876 Base-Backbone interact. energy: -0.341 local terms energy: -82.018406 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -118.405042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.405042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.405042 (E_RNA) where: Base-Base interactions energy: -29.423 where: short stacking energy: -29.423 Base-Backbone interact. energy: -0.269 local terms energy: -88.713242 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -371.037387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.037387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.037387 (E_RNA) where: Base-Base interactions energy: -251.917 where: short stacking energy: -99.244 Base-Backbone interact. energy: -0.709 local terms energy: -118.411472 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -374.012045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.012045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.012045 (E_RNA) where: Base-Base interactions energy: -270.437 where: short stacking energy: -109.774 Base-Backbone interact. energy: -0.083 local terms energy: -103.492091 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -24.884 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: 446 Temperature: 1.000000 Total energy: -365.153254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.153254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.153254 (E_RNA) where: Base-Base interactions energy: -256.593 where: short stacking energy: -96.884 Base-Backbone interact. energy: 2.403 local terms energy: -110.963695 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -334.329311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.329311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.329311 (E_RNA) where: Base-Base interactions energy: -224.732 where: short stacking energy: -95.600 Base-Backbone interact. energy: -0.191 local terms energy: -109.406156 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -325.699146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.699146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.699146 (E_RNA) where: Base-Base interactions energy: -224.693 where: short stacking energy: -99.644 Base-Backbone interact. energy: -0.071 local terms energy: -100.935725 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.395 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: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -321.284942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.284942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.284942 (E_RNA) where: Base-Base interactions energy: -231.653 where: short stacking energy: -91.948 Base-Backbone interact. energy: -0.223 local terms energy: -89.409225 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -288.570174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.570174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.570174 (E_RNA) where: Base-Base interactions energy: -191.222 where: short stacking energy: -98.362 Base-Backbone interact. energy: -1.315 local terms energy: -96.033282 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -254.886928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.886928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.886928 (E_RNA) where: Base-Base interactions energy: -166.995 where: short stacking energy: -81.532 Base-Backbone interact. energy: -0.266 local terms energy: -87.625836 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -16.752 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: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -119.292068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.292068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.292068 (E_RNA) where: Base-Base interactions energy: -43.665 where: short stacking energy: -43.665 Base-Backbone interact. energy: -0.518 local terms energy: -75.108357 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -119.679513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.679513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.679513 (E_RNA) where: Base-Base interactions energy: -46.858 where: short stacking energy: -44.012 Base-Backbone interact. energy: -0.176 local terms energy: -72.644732 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -376.071047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.071047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.071047 (E_RNA) where: Base-Base interactions energy: -262.608 where: short stacking energy: -106.679 Base-Backbone interact. energy: 0.180 local terms energy: -113.643247 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -369.704923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.704923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.704923 (E_RNA) where: Base-Base interactions energy: -259.411 where: short stacking energy: -107.258 Base-Backbone interact. energy: -0.987 local terms energy: -109.307318 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -16.206 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: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -361.052740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.052740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.052740 (E_RNA) where: Base-Base interactions energy: -245.352 where: short stacking energy: -97.799 Base-Backbone interact. energy: -1.416 local terms energy: -114.284777 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -20.144 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: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -338.317530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.317530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.317530 (E_RNA) where: Base-Base interactions energy: -226.303 where: short stacking energy: -105.921 Base-Backbone interact. energy: -0.077 local terms energy: -111.937497 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -16.152 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: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -327.815572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.815572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.815572 (E_RNA) where: Base-Base interactions energy: -218.235 where: short stacking energy: -92.526 Base-Backbone interact. energy: 0.388 local terms energy: -109.967779 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -325.578931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.578931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.578931 (E_RNA) where: Base-Base interactions energy: -219.383 where: short stacking energy: -74.596 Base-Backbone interact. energy: -1.076 local terms energy: -105.119346 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -283.088412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.088412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.088412 (E_RNA) where: Base-Base interactions energy: -194.692 where: short stacking energy: -89.608 Base-Backbone interact. energy: -0.176 local terms energy: -88.220846 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -22.129 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -165.977457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.977457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.977457 (E_RNA) where: Base-Base interactions energy: -83.464 where: short stacking energy: -48.982 Base-Backbone interact. energy: -0.331 local terms energy: -82.182568 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -11.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -223.922714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.922714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.922714 (E_RNA) where: Base-Base interactions energy: -146.718 where: short stacking energy: -68.700 Base-Backbone interact. energy: -0.022 local terms energy: -77.182711 where: bonds (distance) C4'-P energy: -9.646 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -107.198579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.198579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.198579 (E_RNA) where: Base-Base interactions energy: -43.524 where: short stacking energy: -42.596 Base-Backbone interact. energy: -0.202 local terms energy: -63.472671 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -9.335 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: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -378.463490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.463490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.463490 (E_RNA) where: Base-Base interactions energy: -264.555 where: short stacking energy: -95.610 Base-Backbone interact. energy: -0.570 local terms energy: -113.338644 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -365.716304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.716304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.716304 (E_RNA) where: Base-Base interactions energy: -257.330 where: short stacking energy: -104.577 Base-Backbone interact. energy: -0.764 local terms energy: -107.621964 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -11.709 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: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -367.293478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.293478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.293478 (E_RNA) where: Base-Base interactions energy: -253.877 where: short stacking energy: -99.209 Base-Backbone interact. energy: -0.228 local terms energy: -113.188124 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -29.030 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: 448 Temperature: 1.050000 Total energy: -322.867127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.867127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.867127 (E_RNA) where: Base-Base interactions energy: -219.409 where: short stacking energy: -99.842 Base-Backbone interact. energy: 1.363 local terms energy: -104.820854 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -340.852012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.852012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.852012 (E_RNA) where: Base-Base interactions energy: -235.599 where: short stacking energy: -84.778 Base-Backbone interact. energy: -0.362 local terms energy: -104.891014 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -321.633910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.633910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.633910 (E_RNA) where: Base-Base interactions energy: -218.018 where: short stacking energy: -94.000 Base-Backbone interact. energy: -0.940 local terms energy: -102.675604 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -254.278016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.278016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.278016 (E_RNA) where: Base-Base interactions energy: -159.161 where: short stacking energy: -70.535 Base-Backbone interact. energy: -0.297 local terms energy: -94.819831 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -146.236904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.236904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.236904 (E_RNA) where: Base-Base interactions energy: -79.970 where: short stacking energy: -54.857 Base-Backbone interact. energy: -0.442 local terms energy: -65.824964 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -3.781 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: 448 Temperature: 1.300000 Total energy: -177.796894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.796894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.796894 (E_RNA) where: Base-Base interactions energy: -104.607 where: short stacking energy: -49.315 Base-Backbone interact. energy: -0.106 local terms energy: -73.083329 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -4.172 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -129.220442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.220442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.220442 (E_RNA) where: Base-Base interactions energy: -53.605 where: short stacking energy: -30.732 Base-Backbone interact. energy: -0.341 local terms energy: -75.274569 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -373.098905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.098905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.098905 (E_RNA) where: Base-Base interactions energy: -265.215 where: short stacking energy: -96.319 Base-Backbone interact. energy: 0.633 local terms energy: -108.516179 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -15.486 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: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -370.907890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.907890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.907890 (E_RNA) where: Base-Base interactions energy: -251.473 where: short stacking energy: -91.757 Base-Backbone interact. energy: -0.773 local terms energy: -118.662322 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -368.194501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.194501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.194501 (E_RNA) where: Base-Base interactions energy: -250.228 where: short stacking energy: -102.008 Base-Backbone interact. energy: -0.770 local terms energy: -117.196770 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -324.186539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.186539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.186539 (E_RNA) where: Base-Base interactions energy: -231.931 where: short stacking energy: -95.176 Base-Backbone interact. energy: -0.297 local terms energy: -91.958865 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -320.527917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.527917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.527917 (E_RNA) where: Base-Base interactions energy: -214.049 where: short stacking energy: -95.889 Base-Backbone interact. energy: -0.201 local terms energy: -106.277311 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -326.698365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.698365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.698365 (E_RNA) where: Base-Base interactions energy: -218.356 where: short stacking energy: -97.724 Base-Backbone interact. energy: -0.211 local terms energy: -108.131909 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -273.987980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.987980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.987980 (E_RNA) where: Base-Base interactions energy: -171.297 where: short stacking energy: -86.522 Base-Backbone interact. energy: -0.653 local terms energy: -102.037996 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -160.347151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.347151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.347151 (E_RNA) where: Base-Base interactions energy: -82.830 where: short stacking energy: -45.205 Base-Backbone interact. energy: 0.047 local terms energy: -77.564406 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -5.388 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: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -120.860577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.860577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.860577 (E_RNA) where: Base-Base interactions energy: -60.923 where: short stacking energy: -35.898 Base-Backbone interact. energy: -0.488 local terms energy: -59.449609 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -7.320 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -4.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -106.730716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.730716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.730716 (E_RNA) where: Base-Base interactions energy: -36.999 where: short stacking energy: -36.317 Base-Backbone interact. energy: 0.256 local terms energy: -69.988660 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: 6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -369.809431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.809431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.809431 (E_RNA) where: Base-Base interactions energy: -248.854 where: short stacking energy: -101.630 Base-Backbone interact. energy: -0.181 local terms energy: -120.775051 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -17.869 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: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -366.887553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.887553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.887553 (E_RNA) where: Base-Base interactions energy: -255.354 where: short stacking energy: -93.260 Base-Backbone interact. energy: -0.902 local terms energy: -110.631540 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -346.885228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.885228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.885228 (E_RNA) where: Base-Base interactions energy: -243.312 where: short stacking energy: -95.072 Base-Backbone interact. energy: -0.322 local terms energy: -103.251553 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -364.501271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.501271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.501271 (E_RNA) where: Base-Base interactions energy: -264.599 where: short stacking energy: -108.587 Base-Backbone interact. energy: -0.319 local terms energy: -99.583066 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -335.596605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.596605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.596605 (E_RNA) where: Base-Base interactions energy: -221.991 where: short stacking energy: -95.744 Base-Backbone interact. energy: -0.118 local terms energy: -113.487503 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -30.585 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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -314.283858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.283858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.283858 (E_RNA) where: Base-Base interactions energy: -219.097 where: short stacking energy: -95.666 Base-Backbone interact. energy: -0.213 local terms energy: -94.973966 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -254.445676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.445676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.445676 (E_RNA) where: Base-Base interactions energy: -154.133 where: short stacking energy: -71.426 Base-Backbone interact. energy: 0.475 local terms energy: -100.787819 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -154.649296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.649296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.649296 (E_RNA) where: Base-Base interactions energy: -69.688 where: short stacking energy: -55.068 Base-Backbone interact. energy: -0.407 local terms energy: -84.554508 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -175.085522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.085522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.085522 (E_RNA) where: Base-Base interactions energy: -108.807 where: short stacking energy: -49.395 Base-Backbone interact. energy: -1.143 local terms energy: -65.135445 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -109.392666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.392666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.392666 (E_RNA) where: Base-Base interactions energy: -39.503 where: short stacking energy: -39.070 Base-Backbone interact. energy: 0.243 local terms energy: -70.133092 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -1.186 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: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -369.935841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.935841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.935841 (E_RNA) where: Base-Base interactions energy: -253.794 where: short stacking energy: -98.386 Base-Backbone interact. energy: 1.163 local terms energy: -117.304960 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -26.627 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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -364.854125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.854125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.854125 (E_RNA) where: Base-Base interactions energy: -248.867 where: short stacking energy: -103.264 Base-Backbone interact. energy: -1.249 local terms energy: -114.738225 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -18.167 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: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -349.874748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.874748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.874748 (E_RNA) where: Base-Base interactions energy: -247.382 where: short stacking energy: -93.551 Base-Backbone interact. energy: -0.096 local terms energy: -102.396564 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -14.433 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -358.693041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.693041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.693041 (E_RNA) where: Base-Base interactions energy: -247.317 where: short stacking energy: -92.187 Base-Backbone interact. energy: 0.815 local terms energy: -112.190971 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -19.646 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: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -332.210309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.210309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.210309 (E_RNA) where: Base-Base interactions energy: -225.883 where: short stacking energy: -93.372 Base-Backbone interact. energy: -0.508 local terms energy: -105.819382 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -321.222511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.222511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.222511 (E_RNA) where: Base-Base interactions energy: -217.412 where: short stacking energy: -94.762 Base-Backbone interact. energy: -0.773 local terms energy: -103.037678 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -247.188570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.188570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.188570 (E_RNA) where: Base-Base interactions energy: -152.119 where: short stacking energy: -76.195 Base-Backbone interact. energy: -1.611 local terms energy: -93.457887 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -189.791698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.791698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.791698 (E_RNA) where: Base-Base interactions energy: -101.713 where: short stacking energy: -62.726 Base-Backbone interact. energy: 0.361 local terms energy: -88.438876 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -139.220461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.220461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.220461 (E_RNA) where: Base-Base interactions energy: -66.502 where: short stacking energy: -37.718 Base-Backbone interact. energy: -0.171 local terms energy: -72.547221 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -3.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -119.422082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.422082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.422082 (E_RNA) where: Base-Base interactions energy: -56.036 where: short stacking energy: -41.467 Base-Backbone interact. energy: 0.613 local terms energy: -63.999122 where: bonds (distance) C4'-P energy: -7.368 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -0.867 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: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -374.151297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.151297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.151297 (E_RNA) where: Base-Base interactions energy: -257.456 where: short stacking energy: -102.160 Base-Backbone interact. energy: -1.320 local terms energy: -115.374923 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -374.929172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.929172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.929172 (E_RNA) where: Base-Base interactions energy: -256.525 where: short stacking energy: -102.171 Base-Backbone interact. energy: -1.454 local terms energy: -116.950750 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -347.776019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.776019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.776019 (E_RNA) where: Base-Base interactions energy: -249.568 where: short stacking energy: -105.177 Base-Backbone interact. energy: -0.083 local terms energy: -98.124721 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -12.509 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: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -345.878635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.878635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.878635 (E_RNA) where: Base-Base interactions energy: -245.183 where: short stacking energy: -93.330 Base-Backbone interact. energy: 3.777 local terms energy: -104.471984 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -328.427471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.427471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.427471 (E_RNA) where: Base-Base interactions energy: -232.376 where: short stacking energy: -94.392 Base-Backbone interact. energy: 1.344 local terms energy: -97.395904 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -19.641 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -334.264511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.264511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.264511 (E_RNA) where: Base-Base interactions energy: -226.143 where: short stacking energy: -101.877 Base-Backbone interact. energy: -0.537 local terms energy: -107.584219 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -263.305573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.305573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.305573 (E_RNA) where: Base-Base interactions energy: -162.602 where: short stacking energy: -85.959 Base-Backbone interact. energy: -0.673 local terms energy: -100.030487 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -183.110310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.110310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.110310 (E_RNA) where: Base-Base interactions energy: -114.030 where: short stacking energy: -43.451 Base-Backbone interact. energy: 1.899 local terms energy: -70.979111 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -127.586147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.586147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.586147 (E_RNA) where: Base-Base interactions energy: -48.235 where: short stacking energy: -47.636 Base-Backbone interact. energy: -0.148 local terms energy: -79.202791 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -169.776002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.776002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.776002 (E_RNA) where: Base-Base interactions energy: -86.952 where: short stacking energy: -43.056 Base-Backbone interact. energy: -0.361 local terms energy: -82.462974 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -11.991 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: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -372.130289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.130289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.130289 (E_RNA) where: Base-Base interactions energy: -256.949 where: short stacking energy: -96.916 Base-Backbone interact. energy: -0.778 local terms energy: -114.403299 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -25.100 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: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -362.961080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.961080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.961080 (E_RNA) where: Base-Base interactions energy: -255.829 where: short stacking energy: -101.404 Base-Backbone interact. energy: -0.727 local terms energy: -106.405190 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -350.503106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.503106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.503106 (E_RNA) where: Base-Base interactions energy: -256.217 where: short stacking energy: -103.396 Base-Backbone interact. energy: -0.119 local terms energy: -94.166879 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -359.949260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.949260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.949260 (E_RNA) where: Base-Base interactions energy: -252.467 where: short stacking energy: -96.418 Base-Backbone interact. energy: -0.308 local terms energy: -107.175072 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -333.763415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.763415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.763415 (E_RNA) where: Base-Base interactions energy: -228.288 where: short stacking energy: -106.298 Base-Backbone interact. energy: 0.790 local terms energy: -106.265261 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -313.082655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.082655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.082655 (E_RNA) where: Base-Base interactions energy: -210.460 where: short stacking energy: -95.566 Base-Backbone interact. energy: -0.682 local terms energy: -101.940202 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -270.863079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.863079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.863079 (E_RNA) where: Base-Base interactions energy: -165.478 where: short stacking energy: -87.687 Base-Backbone interact. energy: -0.091 local terms energy: -105.294877 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -188.340607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.340607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.340607 (E_RNA) where: Base-Base interactions energy: -103.242 where: short stacking energy: -64.053 Base-Backbone interact. energy: -0.242 local terms energy: -84.856680 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -116.368918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.368918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.368918 (E_RNA) where: Base-Base interactions energy: -48.149 where: short stacking energy: -30.035 Base-Backbone interact. energy: -1.179 local terms energy: -67.040387 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: 1.961 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: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -157.419730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.419730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.419730 (E_RNA) where: Base-Base interactions energy: -87.540 where: short stacking energy: -48.776 Base-Backbone interact. energy: -0.239 local terms energy: -69.640132 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -372.716563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.716563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.716563 (E_RNA) where: Base-Base interactions energy: -259.177 where: short stacking energy: -107.503 Base-Backbone interact. energy: -0.337 local terms energy: -113.202436 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -358.851927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.851927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.851927 (E_RNA) where: Base-Base interactions energy: -245.184 where: short stacking energy: -102.475 Base-Backbone interact. energy: -0.740 local terms energy: -112.927229 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -14.111 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: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -359.535592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.535592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.535592 (E_RNA) where: Base-Base interactions energy: -265.797 where: short stacking energy: -88.370 Base-Backbone interact. energy: -0.477 local terms energy: -93.261908 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -341.060868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.060868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.060868 (E_RNA) where: Base-Base interactions energy: -231.662 where: short stacking energy: -93.477 Base-Backbone interact. energy: -0.764 local terms energy: -108.634885 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -328.447760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.447760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.447760 (E_RNA) where: Base-Base interactions energy: -218.541 where: short stacking energy: -98.152 Base-Backbone interact. energy: -2.955 local terms energy: -106.951565 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -325.438296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.438296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.438296 (E_RNA) where: Base-Base interactions energy: -215.102 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.915 local terms energy: -109.421417 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -269.047115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.047115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.047115 (E_RNA) where: Base-Base interactions energy: -172.999 where: short stacking energy: -83.600 Base-Backbone interact. energy: -1.355 local terms energy: -94.693879 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -172.828637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.828637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.828637 (E_RNA) where: Base-Base interactions energy: -102.433 where: short stacking energy: -52.707 Base-Backbone interact. energy: -0.248 local terms energy: -70.148367 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -167.767355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.767355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.767355 (E_RNA) where: Base-Base interactions energy: -84.334 where: short stacking energy: -53.552 Base-Backbone interact. energy: -1.207 local terms energy: -82.226362 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -146.217804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.217804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.217804 (E_RNA) where: Base-Base interactions energy: -77.697 where: short stacking energy: -48.239 Base-Backbone interact. energy: 0.420 local terms energy: -68.940266 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -16.472 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: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -374.413648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.413648 (E_RNA) where: Base-Base interactions energy: -254.091 where: short stacking energy: -101.701 Base-Backbone interact. energy: -0.673 local terms energy: -119.649936 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -13.896 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: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -361.499738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.499738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.499738 (E_RNA) where: Base-Base interactions energy: -242.289 where: short stacking energy: -97.043 Base-Backbone interact. energy: -0.728 local terms energy: -118.482615 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -23.300 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: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -355.510519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.510519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.510519 (E_RNA) where: Base-Base interactions energy: -245.068 where: short stacking energy: -91.011 Base-Backbone interact. energy: 0.572 local terms energy: -111.014064 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -333.728425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.728425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.728425 (E_RNA) where: Base-Base interactions energy: -229.284 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.241 local terms energy: -104.203088 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -15.053 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: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -317.622800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.622800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.622800 (E_RNA) where: Base-Base interactions energy: -220.558 where: short stacking energy: -91.416 Base-Backbone interact. energy: -0.100 local terms energy: -96.964922 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -310.303247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.303247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.303247 (E_RNA) where: Base-Base interactions energy: -208.915 where: short stacking energy: -91.342 Base-Backbone interact. energy: 0.262 local terms energy: -101.649654 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -266.879377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.879377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.879377 (E_RNA) where: Base-Base interactions energy: -178.656 where: short stacking energy: -77.301 Base-Backbone interact. energy: -0.788 local terms energy: -87.435284 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -8.676 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: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -177.729443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.729443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.729443 (E_RNA) where: Base-Base interactions energy: -108.287 where: short stacking energy: -58.803 Base-Backbone interact. energy: -0.699 local terms energy: -68.743852 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -171.233330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.233330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.233330 (E_RNA) where: Base-Base interactions energy: -95.616 where: short stacking energy: -47.303 Base-Backbone interact. energy: -0.318 local terms energy: -75.298897 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -15.468 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: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -185.585181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.585181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.585181 (E_RNA) where: Base-Base interactions energy: -98.916 where: short stacking energy: -58.838 Base-Backbone interact. energy: -0.212 local terms energy: -86.457105 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -19.247 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: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -370.497278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.497278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.497278 (E_RNA) where: Base-Base interactions energy: -257.575 where: short stacking energy: -104.849 Base-Backbone interact. energy: -0.172 local terms energy: -112.750229 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -29.187 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: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -365.933725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.933725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.933725 (E_RNA) where: Base-Base interactions energy: -255.987 where: short stacking energy: -104.894 Base-Backbone interact. energy: -0.343 local terms energy: -109.604658 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -360.870562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.870562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.870562 (E_RNA) where: Base-Base interactions energy: -252.216 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.490 local terms energy: -108.164344 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -340.587828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.587828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.587828 (E_RNA) where: Base-Base interactions energy: -240.635 where: short stacking energy: -92.575 Base-Backbone interact. energy: -0.190 local terms energy: -99.763111 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -21.607 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: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -332.012980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.012980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.012980 (E_RNA) where: Base-Base interactions energy: -231.496 where: short stacking energy: -96.905 Base-Backbone interact. energy: -0.653 local terms energy: -99.864048 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -324.576469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.576469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.576469 (E_RNA) where: Base-Base interactions energy: -215.889 where: short stacking energy: -101.351 Base-Backbone interact. energy: -0.089 local terms energy: -108.599023 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -18.014 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: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -276.283243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.283243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.283243 (E_RNA) where: Base-Base interactions energy: -176.400 where: short stacking energy: -73.456 Base-Backbone interact. energy: -0.330 local terms energy: -99.553641 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -17.540 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: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -178.100762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.100762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.100762 (E_RNA) where: Base-Base interactions energy: -91.738 where: short stacking energy: -56.523 Base-Backbone interact. energy: 3.011 local terms energy: -89.373569 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -171.635155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.635155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.635155 (E_RNA) where: Base-Base interactions energy: -90.287 where: short stacking energy: -42.816 Base-Backbone interact. energy: -0.182 local terms energy: -81.165415 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -7.700 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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -112.233947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.233947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.233947 (E_RNA) where: Base-Base interactions energy: -36.618 where: short stacking energy: -36.618 Base-Backbone interact. energy: 2.833 local terms energy: -78.449478 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -5.607 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: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -372.401870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.401870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.401870 (E_RNA) where: Base-Base interactions energy: -260.511 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.118 local terms energy: -111.772997 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -13.861 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: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -357.888727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.888727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.888727 (E_RNA) where: Base-Base interactions energy: -246.861 where: short stacking energy: -99.364 Base-Backbone interact. energy: -1.923 local terms energy: -109.104527 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -13.321 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: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -366.584020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.584020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.584020 (E_RNA) where: Base-Base interactions energy: -258.960 where: short stacking energy: -99.859 Base-Backbone interact. energy: 5.554 local terms energy: -113.177318 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -352.528012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.528012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.528012 (E_RNA) where: Base-Base interactions energy: -247.102 where: short stacking energy: -105.867 Base-Backbone interact. energy: -0.275 local terms energy: -105.151162 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -26.224 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: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -318.257856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.257856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.257856 (E_RNA) where: Base-Base interactions energy: -217.484 where: short stacking energy: -86.941 Base-Backbone interact. energy: -0.195 local terms energy: -100.578279 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -332.293385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.293385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.293385 (E_RNA) where: Base-Base interactions energy: -227.379 where: short stacking energy: -97.516 Base-Backbone interact. energy: 0.333 local terms energy: -105.247492 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -16.955 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: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -300.275070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.275070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.275070 (E_RNA) where: Base-Base interactions energy: -208.566 where: short stacking energy: -80.667 Base-Backbone interact. energy: -1.417 local terms energy: -90.291461 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -237.015411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.015411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.015411 (E_RNA) where: Base-Base interactions energy: -153.368 where: short stacking energy: -67.351 Base-Backbone interact. energy: -1.068 local terms energy: -82.579089 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -12.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -163.375850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.375850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.375850 (E_RNA) where: Base-Base interactions energy: -88.872 where: short stacking energy: -42.179 Base-Backbone interact. energy: -0.303 local terms energy: -74.200981 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -113.678441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.678441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.678441 (E_RNA) where: Base-Base interactions energy: -35.553 where: short stacking energy: -36.947 Base-Backbone interact. energy: 1.589 local terms energy: -79.714907 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -16.980 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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -373.277841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.277841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.277841 (E_RNA) where: Base-Base interactions energy: -258.319 where: short stacking energy: -96.612 Base-Backbone interact. energy: -0.361 local terms energy: -114.597365 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -18.621 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -371.914467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.914467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.914467 (E_RNA) where: Base-Base interactions energy: -260.043 where: short stacking energy: -108.122 Base-Backbone interact. energy: -0.272 local terms energy: -111.599356 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -25.846 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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -347.296291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.296291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.296291 (E_RNA) where: Base-Base interactions energy: -241.887 where: short stacking energy: -88.965 Base-Backbone interact. energy: 0.311 local terms energy: -105.721215 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -341.875120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.875120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.875120 (E_RNA) where: Base-Base interactions energy: -231.465 where: short stacking energy: -93.894 Base-Backbone interact. energy: -0.976 local terms energy: -109.433868 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -21.078 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: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -327.302270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.302270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.302270 (E_RNA) where: Base-Base interactions energy: -213.909 where: short stacking energy: -91.796 Base-Backbone interact. energy: -0.023 local terms energy: -113.370932 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -319.085176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.085176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.085176 (E_RNA) where: Base-Base interactions energy: -217.380 where: short stacking energy: -92.357 Base-Backbone interact. energy: -0.129 local terms energy: -101.576396 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -312.671757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.671757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.671757 (E_RNA) where: Base-Base interactions energy: -206.070 where: short stacking energy: -84.014 Base-Backbone interact. energy: -0.242 local terms energy: -106.360101 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -210.073890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.073890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.073890 (E_RNA) where: Base-Base interactions energy: -130.483 where: short stacking energy: -60.152 Base-Backbone interact. energy: -0.942 local terms energy: -78.648860 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -7.533 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: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -185.900900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.900900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.900900 (E_RNA) where: Base-Base interactions energy: -107.861 where: short stacking energy: -58.612 Base-Backbone interact. energy: 0.505 local terms energy: -78.544682 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -113.109890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.109890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.109890 (E_RNA) where: Base-Base interactions energy: -43.253 where: short stacking energy: -32.613 Base-Backbone interact. energy: 2.102 local terms energy: -71.959051 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -13.183 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: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -370.002104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.002104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.002104 (E_RNA) where: Base-Base interactions energy: -249.974 where: short stacking energy: -99.965 Base-Backbone interact. energy: -0.053 local terms energy: -119.974661 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -357.782447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.782447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.782447 (E_RNA) where: Base-Base interactions energy: -248.025 where: short stacking energy: -98.347 Base-Backbone interact. energy: -0.297 local terms energy: -109.460172 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -25.303 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: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -350.758731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.758731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.758731 (E_RNA) where: Base-Base interactions energy: -247.950 where: short stacking energy: -103.355 Base-Backbone interact. energy: -0.514 local terms energy: -102.295018 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -24.793 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -326.938673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.938673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.938673 (E_RNA) where: Base-Base interactions energy: -225.554 where: short stacking energy: -103.716 Base-Backbone interact. energy: -0.067 local terms energy: -101.317837 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -338.255242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.255242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.255242 (E_RNA) where: Base-Base interactions energy: -235.638 where: short stacking energy: -92.111 Base-Backbone interact. energy: -0.693 local terms energy: -101.924237 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -311.969973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.969973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.969973 (E_RNA) where: Base-Base interactions energy: -208.944 where: short stacking energy: -91.336 Base-Backbone interact. energy: 0.220 local terms energy: -103.245807 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -290.465648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.465648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.465648 (E_RNA) where: Base-Base interactions energy: -190.818 where: short stacking energy: -80.828 Base-Backbone interact. energy: -0.052 local terms energy: -99.595247 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -173.049237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.049237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.049237 (E_RNA) where: Base-Base interactions energy: -101.364 where: short stacking energy: -50.652 Base-Backbone interact. energy: 1.648 local terms energy: -73.333272 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -6.484 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: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -164.155146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.155146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.155146 (E_RNA) where: Base-Base interactions energy: -86.592 where: short stacking energy: -51.629 Base-Backbone interact. energy: -0.011 local terms energy: -77.552380 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -113.200327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.200327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.200327 (E_RNA) where: Base-Base interactions energy: -47.789 where: short stacking energy: -36.446 Base-Backbone interact. energy: -0.064 local terms energy: -65.347492 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -374.066955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.066955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.066955 (E_RNA) where: Base-Base interactions energy: -266.216 where: short stacking energy: -104.069 Base-Backbone interact. energy: -1.037 local terms energy: -106.813761 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -373.188008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.188008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.188008 (E_RNA) where: Base-Base interactions energy: -260.491 where: short stacking energy: -100.607 Base-Backbone interact. energy: -0.248 local terms energy: -112.448464 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -353.529624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.529624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.529624 (E_RNA) where: Base-Base interactions energy: -248.395 where: short stacking energy: -97.798 Base-Backbone interact. energy: -0.177 local terms energy: -104.958088 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -22.558 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -333.646950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.646950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.646950 (E_RNA) where: Base-Base interactions energy: -226.757 where: short stacking energy: -100.745 Base-Backbone interact. energy: -0.034 local terms energy: -106.855930 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -17.814 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: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -335.873519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.873519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.873519 (E_RNA) where: Base-Base interactions energy: -235.479 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.744 local terms energy: -99.650616 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -325.326455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.326455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.326455 (E_RNA) where: Base-Base interactions energy: -222.289 where: short stacking energy: -94.012 Base-Backbone interact. energy: -0.160 local terms energy: -102.878021 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -309.473737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.473737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.473737 (E_RNA) where: Base-Base interactions energy: -200.742 where: short stacking energy: -84.514 Base-Backbone interact. energy: -0.229 local terms energy: -108.502523 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -192.595543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.595543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.595543 (E_RNA) where: Base-Base interactions energy: -113.427 where: short stacking energy: -60.987 Base-Backbone interact. energy: -0.166 local terms energy: -79.003354 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -12.145 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: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -120.733883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.733883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.733883 (E_RNA) where: Base-Base interactions energy: -52.591 where: short stacking energy: -49.311 Base-Backbone interact. energy: -0.806 local terms energy: -67.336764 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: 0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -157.406633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.406633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.406633 (E_RNA) where: Base-Base interactions energy: -85.458 where: short stacking energy: -49.921 Base-Backbone interact. energy: -0.402 local terms energy: -71.546881 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -375.751435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.751435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.751435 (E_RNA) where: Base-Base interactions energy: -264.908 where: short stacking energy: -102.452 Base-Backbone interact. energy: 2.438 local terms energy: -113.281502 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -356.898960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.898960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.898960 (E_RNA) where: Base-Base interactions energy: -253.382 where: short stacking energy: -98.885 Base-Backbone interact. energy: -0.741 local terms energy: -102.775745 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -365.271632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.271632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.271632 (E_RNA) where: Base-Base interactions energy: -251.670 where: short stacking energy: -97.171 Base-Backbone interact. energy: -0.703 local terms energy: -112.898937 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -342.078039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.078039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.078039 (E_RNA) where: Base-Base interactions energy: -242.528 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.126 local terms energy: -99.424048 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -325.538283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.538283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.538283 (E_RNA) where: Base-Base interactions energy: -220.448 where: short stacking energy: -94.172 Base-Backbone interact. energy: -0.611 local terms energy: -104.479467 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -12.510 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: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -324.998856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.998856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.998856 (E_RNA) where: Base-Base interactions energy: -222.164 where: short stacking energy: -100.191 Base-Backbone interact. energy: -0.244 local terms energy: -102.591163 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -305.988838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.988838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.988838 (E_RNA) where: Base-Base interactions energy: -211.558 where: short stacking energy: -83.433 Base-Backbone interact. energy: -0.211 local terms energy: -94.219908 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -16.914 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: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -179.239747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.239747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.239747 (E_RNA) where: Base-Base interactions energy: -90.090 where: short stacking energy: -50.950 Base-Backbone interact. energy: -0.224 local terms energy: -88.925743 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -126.326672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.326672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.326672 (E_RNA) where: Base-Base interactions energy: -47.360 where: short stacking energy: -41.953 Base-Backbone interact. energy: -0.645 local terms energy: -78.321163 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -6.242 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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -154.744488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.744488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.744488 (E_RNA) where: Base-Base interactions energy: -78.125 where: short stacking energy: -35.219 Base-Backbone interact. energy: -0.421 local terms energy: -76.198335 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -380.320592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.320592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.320592 (E_RNA) where: Base-Base interactions energy: -263.661 where: short stacking energy: -102.660 Base-Backbone interact. energy: -0.437 local terms energy: -116.223370 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -15.815 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: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -360.706640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.706640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.706640 (E_RNA) where: Base-Base interactions energy: -245.201 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.776 local terms energy: -114.730219 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -366.155502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.155502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.155502 (E_RNA) where: Base-Base interactions energy: -255.650 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.091 local terms energy: -110.414081 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -338.868110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.868110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.868110 (E_RNA) where: Base-Base interactions energy: -235.788 where: short stacking energy: -85.731 Base-Backbone interact. energy: -0.151 local terms energy: -102.929164 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -332.720064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.720064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.720064 (E_RNA) where: Base-Base interactions energy: -225.132 where: short stacking energy: -100.747 Base-Backbone interact. energy: 0.935 local terms energy: -108.523766 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -15.750 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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -314.689830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.689830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.689830 (E_RNA) where: Base-Base interactions energy: -222.224 where: short stacking energy: -96.154 Base-Backbone interact. energy: 1.310 local terms energy: -93.776361 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -21.212 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: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -307.835491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.835491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.835491 (E_RNA) where: Base-Base interactions energy: -216.430 where: short stacking energy: -95.769 Base-Backbone interact. energy: 0.661 local terms energy: -92.065904 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -189.572064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.572064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.572064 (E_RNA) where: Base-Base interactions energy: -108.657 where: short stacking energy: -45.050 Base-Backbone interact. energy: -0.167 local terms energy: -80.748183 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -179.689186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.689186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.689186 (E_RNA) where: Base-Base interactions energy: -98.558 where: short stacking energy: -63.268 Base-Backbone interact. energy: -0.427 local terms energy: -80.703660 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -14.892 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: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -132.515186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.515186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.515186 (E_RNA) where: Base-Base interactions energy: -74.785 where: short stacking energy: -41.389 Base-Backbone interact. energy: -0.456 local terms energy: -57.274062 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -7.253 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: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -384.204289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.204289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.204289 (E_RNA) where: Base-Base interactions energy: -268.619 where: short stacking energy: -107.980 Base-Backbone interact. energy: 0.024 local terms energy: -115.609911 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -371.574788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.574788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.574788 (E_RNA) where: Base-Base interactions energy: -260.325 where: short stacking energy: -98.903 Base-Backbone interact. energy: -0.226 local terms energy: -111.023381 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -357.648094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.648094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.648094 (E_RNA) where: Base-Base interactions energy: -252.353 where: short stacking energy: -95.021 Base-Backbone interact. energy: -0.521 local terms energy: -104.773826 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -13.037 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: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -322.186103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.186103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.186103 (E_RNA) where: Base-Base interactions energy: -215.088 where: short stacking energy: -101.234 Base-Backbone interact. energy: -0.116 local terms energy: -106.981985 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -18.080 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: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -325.032626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.032626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.032626 (E_RNA) where: Base-Base interactions energy: -224.606 where: short stacking energy: -82.905 Base-Backbone interact. energy: 1.618 local terms energy: -102.044267 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -17.107 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: 463 Temperature: 1.150000 Total energy: -322.991725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.991725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.991725 (E_RNA) where: Base-Base interactions energy: -220.981 where: short stacking energy: -96.266 Base-Backbone interact. energy: -0.109 local terms energy: -101.901862 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -12.671 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -317.017233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.017233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.017233 (E_RNA) where: Base-Base interactions energy: -216.313 where: short stacking energy: -98.377 Base-Backbone interact. energy: -0.404 local terms energy: -100.300143 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -15.856 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -183.802492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.802492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.802492 (E_RNA) where: Base-Base interactions energy: -95.399 where: short stacking energy: -56.805 Base-Backbone interact. energy: 0.382 local terms energy: -88.785706 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -8.719 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -177.044988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.044988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.044988 (E_RNA) where: Base-Base interactions energy: -98.053 where: short stacking energy: -58.075 Base-Backbone interact. energy: 0.029 local terms energy: -79.021507 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -159.072856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.072856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.072856 (E_RNA) where: Base-Base interactions energy: -83.221 where: short stacking energy: -51.733 Base-Backbone interact. energy: 1.453 local terms energy: -77.303932 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -373.296362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.296362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.296362 (E_RNA) where: Base-Base interactions energy: -259.818 where: short stacking energy: -106.959 Base-Backbone interact. energy: -0.499 local terms energy: -112.979493 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.116 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: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -372.040152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.040152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.040152 (E_RNA) where: Base-Base interactions energy: -258.611 where: short stacking energy: -94.839 Base-Backbone interact. energy: -0.344 local terms energy: -113.085475 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -29.735 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -357.591579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.591579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.591579 (E_RNA) where: Base-Base interactions energy: -247.755 where: short stacking energy: -105.686 Base-Backbone interact. energy: 0.005 local terms energy: -109.841931 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -16.103 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -320.773627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.773627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.773627 (E_RNA) where: Base-Base interactions energy: -213.634 where: short stacking energy: -92.427 Base-Backbone interact. energy: 0.788 local terms energy: -107.927605 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -320.171469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.171469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.171469 (E_RNA) where: Base-Base interactions energy: -223.117 where: short stacking energy: -107.789 Base-Backbone interact. energy: 1.376 local terms energy: -98.430707 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -304.728143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.728143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.728143 (E_RNA) where: Base-Base interactions energy: -199.468 where: short stacking energy: -78.932 Base-Backbone interact. energy: -0.584 local terms energy: -104.675821 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -313.856039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.856039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.856039 (E_RNA) where: Base-Base interactions energy: -209.866 where: short stacking energy: -87.142 Base-Backbone interact. energy: -2.001 local terms energy: -101.988892 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -179.558531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.558531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.558531 (E_RNA) where: Base-Base interactions energy: -94.976 where: short stacking energy: -58.990 Base-Backbone interact. energy: -0.284 local terms energy: -84.299109 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -164.654815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.654815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.654815 (E_RNA) where: Base-Base interactions energy: -106.173 where: short stacking energy: -45.407 Base-Backbone interact. energy: -0.198 local terms energy: -58.283235 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -107.685336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.685336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.685336 (E_RNA) where: Base-Base interactions energy: -44.079 where: short stacking energy: -32.899 Base-Backbone interact. energy: -0.371 local terms energy: -63.234586 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: 5.299 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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -371.562825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.562825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.562825 (E_RNA) where: Base-Base interactions energy: -256.912 where: short stacking energy: -103.572 Base-Backbone interact. energy: 0.164 local terms energy: -114.814502 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -25.371 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: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -367.966402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.966402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.966402 (E_RNA) where: Base-Base interactions energy: -252.501 where: short stacking energy: -100.665 Base-Backbone interact. energy: -0.689 local terms energy: -114.776261 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -17.683 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: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -367.682911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.682911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.682911 (E_RNA) where: Base-Base interactions energy: -247.682 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.635 local terms energy: -119.365751 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -28.919 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -338.098982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.098982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.098982 (E_RNA) where: Base-Base interactions energy: -235.266 where: short stacking energy: -110.650 Base-Backbone interact. energy: 0.205 local terms energy: -103.038447 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -28.656 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: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -323.371918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.371918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.371918 (E_RNA) where: Base-Base interactions energy: -224.415 where: short stacking energy: -93.809 Base-Backbone interact. energy: -0.710 local terms energy: -98.247029 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -24.190 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: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -317.159437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.159437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.159437 (E_RNA) where: Base-Base interactions energy: -213.034 where: short stacking energy: -91.154 Base-Backbone interact. energy: -0.991 local terms energy: -103.134030 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -22.839 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -314.751861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.751861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.751861 (E_RNA) where: Base-Base interactions energy: -224.653 where: short stacking energy: -86.705 Base-Backbone interact. energy: -0.249 local terms energy: -89.849891 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -179.655538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.655538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.655538 (E_RNA) where: Base-Base interactions energy: -103.130 where: short stacking energy: -50.853 Base-Backbone interact. energy: 1.288 local terms energy: -77.814120 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -168.006724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.006724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.006724 (E_RNA) where: Base-Base interactions energy: -96.056 where: short stacking energy: -53.831 Base-Backbone interact. energy: 2.539 local terms energy: -74.489600 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -11.375 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: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -113.157471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.157471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.157471 (E_RNA) where: Base-Base interactions energy: -38.040 where: short stacking energy: -37.647 Base-Backbone interact. energy: -0.350 local terms energy: -74.767213 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -375.541764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.541764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.541764 (E_RNA) where: Base-Base interactions energy: -270.480 where: short stacking energy: -110.081 Base-Backbone interact. energy: -0.173 local terms energy: -104.889283 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -363.171182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.171182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.171182 (E_RNA) where: Base-Base interactions energy: -255.057 where: short stacking energy: -100.032 Base-Backbone interact. energy: 0.115 local terms energy: -108.228878 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -358.138378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.138378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.138378 (E_RNA) where: Base-Base interactions energy: -255.122 where: short stacking energy: -90.566 Base-Backbone interact. energy: -1.033 local terms energy: -101.983075 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -13.153 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: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -330.881297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.881297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.881297 (E_RNA) where: Base-Base interactions energy: -226.233 where: short stacking energy: -96.615 Base-Backbone interact. energy: 0.399 local terms energy: -105.046449 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -333.154411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.154411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.154411 (E_RNA) where: Base-Base interactions energy: -218.399 where: short stacking energy: -98.325 Base-Backbone interact. energy: 3.940 local terms energy: -118.696071 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -28.468 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: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -324.296010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.296010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.296010 (E_RNA) where: Base-Base interactions energy: -230.495 where: short stacking energy: -94.136 Base-Backbone interact. energy: -0.896 local terms energy: -92.904304 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -305.380779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.380779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.380779 (E_RNA) where: Base-Base interactions energy: -205.051 where: short stacking energy: -87.171 Base-Backbone interact. energy: -0.207 local terms energy: -100.122266 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -171.031860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.031860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.031860 (E_RNA) where: Base-Base interactions energy: -102.359 where: short stacking energy: -57.725 Base-Backbone interact. energy: -0.169 local terms energy: -68.503707 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -14.461 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: 466 Temperature: 1.300000 Total energy: -175.597389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.597389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.597389 (E_RNA) where: Base-Base interactions energy: -92.072 where: short stacking energy: -65.237 Base-Backbone interact. energy: 1.860 local terms energy: -85.384748 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -13.403 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: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -114.220887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.220887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.220887 (E_RNA) where: Base-Base interactions energy: -36.890 where: short stacking energy: -26.495 Base-Backbone interact. energy: 0.355 local terms energy: -77.685594 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -372.509589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.509589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.509589 (E_RNA) where: Base-Base interactions energy: -256.078 where: short stacking energy: -103.196 Base-Backbone interact. energy: 0.219 local terms energy: -116.650871 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -363.652019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.652019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.652019 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -94.023 Base-Backbone interact. energy: 0.594 local terms energy: -116.619690 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -362.626760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.626760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.626760 (E_RNA) where: Base-Base interactions energy: -255.102 where: short stacking energy: -95.957 Base-Backbone interact. energy: -3.181 local terms energy: -104.343750 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -343.739810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.739810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.739810 (E_RNA) where: Base-Base interactions energy: -234.993 where: short stacking energy: -100.456 Base-Backbone interact. energy: 0.251 local terms energy: -108.998267 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -310.926989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.926989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.926989 (E_RNA) where: Base-Base interactions energy: -213.738 where: short stacking energy: -93.038 Base-Backbone interact. energy: 1.359 local terms energy: -98.548098 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -15.747 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: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -319.368336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.368336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.368336 (E_RNA) where: Base-Base interactions energy: -226.477 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.335 local terms energy: -92.556656 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -306.927655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.927655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.927655 (E_RNA) where: Base-Base interactions energy: -209.317 where: short stacking energy: -86.766 Base-Backbone interact. energy: -0.041 local terms energy: -97.569963 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -172.601783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.601783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.601783 (E_RNA) where: Base-Base interactions energy: -93.283 where: short stacking energy: -46.857 Base-Backbone interact. energy: -0.662 local terms energy: -78.656087 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -161.018193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.018193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.018193 (E_RNA) where: Base-Base interactions energy: -93.705 where: short stacking energy: -50.100 Base-Backbone interact. energy: -0.473 local terms energy: -66.839718 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -11.926 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: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -119.748304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.748304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.748304 (E_RNA) where: Base-Base interactions energy: -55.805 where: short stacking energy: -51.352 Base-Backbone interact. energy: -0.116 local terms energy: -63.827135 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -375.763679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.763679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.763679 (E_RNA) where: Base-Base interactions energy: -265.598 where: short stacking energy: -93.265 Base-Backbone interact. energy: 1.726 local terms energy: -111.891929 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -14.105 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: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -369.848304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.848304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.848304 (E_RNA) where: Base-Base interactions energy: -263.546 where: short stacking energy: -102.886 Base-Backbone interact. energy: -0.240 local terms energy: -106.062543 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -344.136026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.136026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.136026 (E_RNA) where: Base-Base interactions energy: -221.732 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.039 local terms energy: -122.364820 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -345.229503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.229503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.229503 (E_RNA) where: Base-Base interactions energy: -229.595 where: short stacking energy: -86.561 Base-Backbone interact. energy: -0.947 local terms energy: -114.687462 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -330.522005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.522005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.522005 (E_RNA) where: Base-Base interactions energy: -234.774 where: short stacking energy: -98.337 Base-Backbone interact. energy: -0.475 local terms energy: -95.273001 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -19.284 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: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -312.122061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.122061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.122061 (E_RNA) where: Base-Base interactions energy: -211.837 where: short stacking energy: -89.097 Base-Backbone interact. energy: -0.152 local terms energy: -100.133319 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -8.883 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -320.575892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.575892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.575892 (E_RNA) where: Base-Base interactions energy: -213.491 where: short stacking energy: -96.659 Base-Backbone interact. energy: 0.250 local terms energy: -107.334650 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -27.671 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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -197.307813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.307813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.307813 (E_RNA) where: Base-Base interactions energy: -118.468 where: short stacking energy: -58.854 Base-Backbone interact. energy: -1.118 local terms energy: -77.721638 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -153.783944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.783944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.783944 (E_RNA) where: Base-Base interactions energy: -79.392 where: short stacking energy: -46.003 Base-Backbone interact. energy: 1.501 local terms energy: -75.893384 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -116.572719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.572719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.572719 (E_RNA) where: Base-Base interactions energy: -55.033 where: short stacking energy: -39.987 Base-Backbone interact. energy: 0.377 local terms energy: -61.916593 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: 1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -368.374255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.374255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.374255 (E_RNA) where: Base-Base interactions energy: -247.939 where: short stacking energy: -81.595 Base-Backbone interact. energy: -1.236 local terms energy: -119.199788 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -363.815770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.815770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.815770 (E_RNA) where: Base-Base interactions energy: -257.223 where: short stacking energy: -102.122 Base-Backbone interact. energy: -0.147 local terms energy: -106.445236 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -19.982 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: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -341.720238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.720238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.720238 (E_RNA) where: Base-Base interactions energy: -229.394 where: short stacking energy: -108.185 Base-Backbone interact. energy: 0.433 local terms energy: -112.759493 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -356.658359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.658359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.658359 (E_RNA) where: Base-Base interactions energy: -247.048 where: short stacking energy: -95.115 Base-Backbone interact. energy: -0.746 local terms energy: -108.864471 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -27.607 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: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -333.736854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.736854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.736854 (E_RNA) where: Base-Base interactions energy: -236.739 where: short stacking energy: -92.286 Base-Backbone interact. energy: 0.372 local terms energy: -97.370091 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -322.843636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.843636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.843636 (E_RNA) where: Base-Base interactions energy: -212.367 where: short stacking energy: -93.548 Base-Backbone interact. energy: 0.671 local terms energy: -111.147208 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -25.122 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: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -302.186801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.186801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.186801 (E_RNA) where: Base-Base interactions energy: -211.677 where: short stacking energy: -86.834 Base-Backbone interact. energy: -0.782 local terms energy: -89.728507 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -19.320 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: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -183.405725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.405725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.405725 (E_RNA) where: Base-Base interactions energy: -104.445 where: short stacking energy: -52.532 Base-Backbone interact. energy: -0.146 local terms energy: -78.814265 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -7.349 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: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -147.322592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.322592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.322592 (E_RNA) where: Base-Base interactions energy: -75.957 where: short stacking energy: -39.724 Base-Backbone interact. energy: -0.326 local terms energy: -71.039596 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: 2.532 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: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -113.751078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.751078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.751078 (E_RNA) where: Base-Base interactions energy: -52.574 where: short stacking energy: -41.012 Base-Backbone interact. energy: -0.234 local terms energy: -60.943522 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -381.549451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.549451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.549451 (E_RNA) where: Base-Base interactions energy: -259.807 where: short stacking energy: -100.425 Base-Backbone interact. energy: -0.391 local terms energy: -121.350794 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -32.273 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: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -362.595707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.595707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.595707 (E_RNA) where: Base-Base interactions energy: -241.815 where: short stacking energy: -97.730 Base-Backbone interact. energy: -0.192 local terms energy: -120.588732 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -367.332996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.332996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.332996 (E_RNA) where: Base-Base interactions energy: -259.331 where: short stacking energy: -96.879 Base-Backbone interact. energy: -0.097 local terms energy: -107.905081 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -339.359119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.359119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.359119 (E_RNA) where: Base-Base interactions energy: -227.782 where: short stacking energy: -103.917 Base-Backbone interact. energy: -0.594 local terms energy: -110.983335 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -27.956 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: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -311.068724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.068724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.068724 (E_RNA) where: Base-Base interactions energy: -214.583 where: short stacking energy: -99.502 Base-Backbone interact. energy: -0.242 local terms energy: -96.243957 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -26.037 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: 470 Temperature: 1.150000 Total energy: -319.915023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.915023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.915023 (E_RNA) where: Base-Base interactions energy: -224.571 where: short stacking energy: -83.913 Base-Backbone interact. energy: -0.134 local terms energy: -95.210276 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -300.847297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.847297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.847297 (E_RNA) where: Base-Base interactions energy: -207.082 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.557 local terms energy: -93.207960 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -19.859 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: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -231.429220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.429220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.429220 (E_RNA) where: Base-Base interactions energy: -138.501 where: short stacking energy: -65.434 Base-Backbone interact. energy: -0.490 local terms energy: -92.438199 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -10.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -122.767974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.767974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.767974 (E_RNA) where: Base-Base interactions energy: -54.510 where: short stacking energy: -54.610 Base-Backbone interact. energy: -0.315 local terms energy: -67.943083 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -122.787729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.787729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.787729 (E_RNA) where: Base-Base interactions energy: -65.704 where: short stacking energy: -57.795 Base-Backbone interact. energy: 3.268 local terms energy: -60.351636 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -2.504 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: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -389.815998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.815998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.815998 (E_RNA) where: Base-Base interactions energy: -275.225 where: short stacking energy: -105.247 Base-Backbone interact. energy: -0.808 local terms energy: -113.783298 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -369.464232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.464232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.464232 (E_RNA) where: Base-Base interactions energy: -264.904 where: short stacking energy: -107.956 Base-Backbone interact. energy: -0.205 local terms energy: -104.354749 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -360.500319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.500319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.500319 (E_RNA) where: Base-Base interactions energy: -252.266 where: short stacking energy: -94.940 Base-Backbone interact. energy: 0.493 local terms energy: -108.726857 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -21.594 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: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -334.552214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.552214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.552214 (E_RNA) where: Base-Base interactions energy: -221.460 where: short stacking energy: -92.897 Base-Backbone interact. energy: -0.102 local terms energy: -112.989801 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -26.461 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: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -323.770020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.770020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.770020 (E_RNA) where: Base-Base interactions energy: -214.970 where: short stacking energy: -97.688 Base-Backbone interact. energy: -0.036 local terms energy: -108.763557 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -311.450766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.450766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.450766 (E_RNA) where: Base-Base interactions energy: -208.015 where: short stacking energy: -86.686 Base-Backbone interact. energy: -0.338 local terms energy: -103.097115 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -20.748 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: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -316.009901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.009901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.009901 (E_RNA) where: Base-Base interactions energy: -224.928 where: short stacking energy: -84.070 Base-Backbone interact. energy: -0.196 local terms energy: -90.885293 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -17.657 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: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -223.014320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.014320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.014320 (E_RNA) where: Base-Base interactions energy: -133.606 where: short stacking energy: -69.616 Base-Backbone interact. energy: -0.126 local terms energy: -89.281779 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -122.501808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.501808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.501808 (E_RNA) where: Base-Base interactions energy: -52.354 where: short stacking energy: -47.151 Base-Backbone interact. energy: -0.293 local terms energy: -69.855153 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -5.640 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: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -130.237214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.237214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.237214 (E_RNA) where: Base-Base interactions energy: -51.789 where: short stacking energy: -51.621 Base-Backbone interact. energy: -0.478 local terms energy: -77.970151 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -6.432 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: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -377.091585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.091585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.091585 (E_RNA) where: Base-Base interactions energy: -266.998 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.889 local terms energy: -109.204476 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -373.662572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.662572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.662572 (E_RNA) where: Base-Base interactions energy: -259.656 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.719 local terms energy: -113.287173 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -16.613 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: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -362.313904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.313904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.313904 (E_RNA) where: Base-Base interactions energy: -254.607 where: short stacking energy: -97.939 Base-Backbone interact. energy: -0.665 local terms energy: -107.041857 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -333.927370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.927370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.927370 (E_RNA) where: Base-Base interactions energy: -226.853 where: short stacking energy: -96.879 Base-Backbone interact. energy: -0.116 local terms energy: -106.957902 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -318.452048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.452048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.452048 (E_RNA) where: Base-Base interactions energy: -218.572 where: short stacking energy: -97.395 Base-Backbone interact. energy: -0.015 local terms energy: -99.864573 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -330.359018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.359018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.359018 (E_RNA) where: Base-Base interactions energy: -216.102 where: short stacking energy: -91.008 Base-Backbone interact. energy: -0.102 local terms energy: -114.155835 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -327.665585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.665585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.665585 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -88.996 Base-Backbone interact. energy: -0.399 local terms energy: -99.516472 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -233.205753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.205753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.205753 (E_RNA) where: Base-Base interactions energy: -149.804 where: short stacking energy: -67.387 Base-Backbone interact. energy: -0.930 local terms energy: -82.472052 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -151.516437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.516437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.516437 (E_RNA) where: Base-Base interactions energy: -74.242 where: short stacking energy: -34.910 Base-Backbone interact. energy: -0.307 local terms energy: -76.967413 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: 6.016 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: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -132.766838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.766838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.766838 (E_RNA) where: Base-Base interactions energy: -48.967 where: short stacking energy: -48.449 Base-Backbone interact. energy: -0.176 local terms energy: -83.623230 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -374.524744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.524744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.524744 (E_RNA) where: Base-Base interactions energy: -259.942 where: short stacking energy: -96.680 Base-Backbone interact. energy: -0.408 local terms energy: -114.174534 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -16.484 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: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -367.667376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.667376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.667376 (E_RNA) where: Base-Base interactions energy: -252.142 where: short stacking energy: -100.830 Base-Backbone interact. energy: -0.389 local terms energy: -115.135945 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -17.828 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: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -366.693228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.693228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.693228 (E_RNA) where: Base-Base interactions energy: -258.560 where: short stacking energy: -94.915 Base-Backbone interact. energy: -1.398 local terms energy: -106.734453 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -14.159 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: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -343.701880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.701880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.701880 (E_RNA) where: Base-Base interactions energy: -232.227 where: short stacking energy: -111.781 Base-Backbone interact. energy: -0.073 local terms energy: -111.401729 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -316.096948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.096948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.096948 (E_RNA) where: Base-Base interactions energy: -214.056 where: short stacking energy: -96.839 Base-Backbone interact. energy: 0.369 local terms energy: -102.409810 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -320.782949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.782949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.782949 (E_RNA) where: Base-Base interactions energy: -216.514 where: short stacking energy: -97.249 Base-Backbone interact. energy: 0.589 local terms energy: -104.858771 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -295.594765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.594765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.594765 (E_RNA) where: Base-Base interactions energy: -201.701 where: short stacking energy: -85.006 Base-Backbone interact. energy: -0.483 local terms energy: -93.411441 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -205.077493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.077493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.077493 (E_RNA) where: Base-Base interactions energy: -122.825 where: short stacking energy: -55.623 Base-Backbone interact. energy: 1.330 local terms energy: -83.583147 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -140.984523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.984523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.984523 (E_RNA) where: Base-Base interactions energy: -73.536 where: short stacking energy: -40.651 Base-Backbone interact. energy: 3.518 local terms energy: -70.966051 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: 2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -117.651149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.651149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.651149 (E_RNA) where: Base-Base interactions energy: -47.186 where: short stacking energy: -47.186 Base-Backbone interact. energy: 3.370 local terms energy: -73.834502 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -5.912 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: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -372.691361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.691361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.691361 (E_RNA) where: Base-Base interactions energy: -265.452 where: short stacking energy: -103.946 Base-Backbone interact. energy: -0.296 local terms energy: -106.943899 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -24.675 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: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -367.812545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.812545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.812545 (E_RNA) where: Base-Base interactions energy: -257.366 where: short stacking energy: -105.885 Base-Backbone interact. energy: -0.481 local terms energy: -109.965031 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -343.923111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.923111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.923111 (E_RNA) where: Base-Base interactions energy: -233.063 where: short stacking energy: -108.815 Base-Backbone interact. energy: 1.534 local terms energy: -112.394083 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -353.027546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.027546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.027546 (E_RNA) where: Base-Base interactions energy: -250.814 where: short stacking energy: -99.342 Base-Backbone interact. energy: -1.427 local terms energy: -100.786897 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -309.051467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.051467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.051467 (E_RNA) where: Base-Base interactions energy: -215.327 where: short stacking energy: -92.752 Base-Backbone interact. energy: -0.316 local terms energy: -93.407961 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -309.607789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.607789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.607789 (E_RNA) where: Base-Base interactions energy: -208.979 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.419 local terms energy: -100.209581 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -303.216406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.216406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.216406 (E_RNA) where: Base-Base interactions energy: -206.749 where: short stacking energy: -81.079 Base-Backbone interact. energy: -0.045 local terms energy: -96.423063 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -157.078377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.078377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.078377 (E_RNA) where: Base-Base interactions energy: -79.157 where: short stacking energy: -35.276 Base-Backbone interact. energy: -0.499 local terms energy: -77.422429 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -8.842 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: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -109.094157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.094157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.094157 (E_RNA) where: Base-Base interactions energy: -41.773 where: short stacking energy: -40.085 Base-Backbone interact. energy: -0.244 local terms energy: -67.077617 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -2.175 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -108.890240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.890240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.890240 (E_RNA) where: Base-Base interactions energy: -54.459 where: short stacking energy: -44.278 Base-Backbone interact. energy: 0.593 local terms energy: -55.024067 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: 7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -370.647495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.647495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.647495 (E_RNA) where: Base-Base interactions energy: -263.955 where: short stacking energy: -97.656 Base-Backbone interact. energy: 0.160 local terms energy: -106.852543 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -370.260361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.260361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.260361 (E_RNA) where: Base-Base interactions energy: -259.787 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.675 local terms energy: -109.798639 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -356.333483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.333483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.333483 (E_RNA) where: Base-Base interactions energy: -238.116 where: short stacking energy: -116.296 Base-Backbone interact. energy: -0.737 local terms energy: -117.479837 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -37.073 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: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -363.737197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.737197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.737197 (E_RNA) where: Base-Base interactions energy: -257.990 where: short stacking energy: -95.069 Base-Backbone interact. energy: -0.215 local terms energy: -105.532034 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -15.280 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: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -318.780414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.780414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.780414 (E_RNA) where: Base-Base interactions energy: -213.599 where: short stacking energy: -86.040 Base-Backbone interact. energy: -1.387 local terms energy: -103.793786 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -320.567349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.567349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.567349 (E_RNA) where: Base-Base interactions energy: -222.227 where: short stacking energy: -80.322 Base-Backbone interact. energy: 1.537 local terms energy: -99.877983 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -295.974617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.974617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.974617 (E_RNA) where: Base-Base interactions energy: -197.445 where: short stacking energy: -86.783 Base-Backbone interact. energy: -0.960 local terms energy: -97.569454 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -13.567 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: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -152.931609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.931609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.931609 (E_RNA) where: Base-Base interactions energy: -75.108 where: short stacking energy: -48.860 Base-Backbone interact. energy: -0.274 local terms energy: -77.549674 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -116.289551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.289551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.289551 (E_RNA) where: Base-Base interactions energy: -46.243 where: short stacking energy: -45.857 Base-Backbone interact. energy: 0.006 local terms energy: -70.052851 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -5.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -116.301283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.301283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.301283 (E_RNA) where: Base-Base interactions energy: -37.069 where: short stacking energy: -37.069 Base-Backbone interact. energy: -0.099 local terms energy: -79.133164 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -368.573535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.573535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.573535 (E_RNA) where: Base-Base interactions energy: -257.687 where: short stacking energy: -95.463 Base-Backbone interact. energy: -0.888 local terms energy: -109.998298 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -362.991491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.991491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.991491 (E_RNA) where: Base-Base interactions energy: -253.582 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.166 local terms energy: -109.242738 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -370.557304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.557304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.557304 (E_RNA) where: Base-Base interactions energy: -255.803 where: short stacking energy: -98.462 Base-Backbone interact. energy: 0.226 local terms energy: -114.980433 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -27.625 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: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -357.616205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.616205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.616205 (E_RNA) where: Base-Base interactions energy: -242.881 where: short stacking energy: -115.201 Base-Backbone interact. energy: -0.010 local terms energy: -114.725182 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -34.060 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: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -331.491401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.491401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.491401 (E_RNA) where: Base-Base interactions energy: -225.491 where: short stacking energy: -98.101 Base-Backbone interact. energy: -0.875 local terms energy: -105.124802 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -319.548499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.548499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.548499 (E_RNA) where: Base-Base interactions energy: -214.115 where: short stacking energy: -87.527 Base-Backbone interact. energy: -0.620 local terms energy: -104.813210 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -16.860 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: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -307.194393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.194393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.194393 (E_RNA) where: Base-Base interactions energy: -213.056 where: short stacking energy: -93.524 Base-Backbone interact. energy: -0.044 local terms energy: -94.093608 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -162.144732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.144732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.144732 (E_RNA) where: Base-Base interactions energy: -85.191 where: short stacking energy: -61.222 Base-Backbone interact. energy: -0.152 local terms energy: -76.801640 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -122.695557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.695557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.695557 (E_RNA) where: Base-Base interactions energy: -59.376 where: short stacking energy: -42.214 Base-Backbone interact. energy: -0.240 local terms energy: -63.079098 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -9.660 flat angles P-C4'-P energy: -2.750 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -129.486716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.486716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.486716 (E_RNA) where: Base-Base interactions energy: -59.365 where: short stacking energy: -41.520 Base-Backbone interact. energy: -0.014 local terms energy: -70.107431 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -7.108 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: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -376.073532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.073532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073532 (E_RNA) where: Base-Base interactions energy: -255.705 where: short stacking energy: -99.825 Base-Backbone interact. energy: -0.674 local terms energy: -119.694890 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -372.437759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.437759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.437759 (E_RNA) where: Base-Base interactions energy: -264.364 where: short stacking energy: -95.898 Base-Backbone interact. energy: 1.345 local terms energy: -109.419066 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -371.557307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.557307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.557307 (E_RNA) where: Base-Base interactions energy: -258.648 where: short stacking energy: -103.706 Base-Backbone interact. energy: -0.119 local terms energy: -112.790674 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -16.949 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: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -342.647349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.647349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.647349 (E_RNA) where: Base-Base interactions energy: -232.910 where: short stacking energy: -105.074 Base-Backbone interact. energy: -0.352 local terms energy: -109.385898 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -322.017987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.017987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.017987 (E_RNA) where: Base-Base interactions energy: -220.051 where: short stacking energy: -97.896 Base-Backbone interact. energy: -0.427 local terms energy: -101.539221 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -315.466230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.466230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.466230 (E_RNA) where: Base-Base interactions energy: -201.793 where: short stacking energy: -91.976 Base-Backbone interact. energy: 0.024 local terms energy: -113.697030 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -16.981 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: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -304.929730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.929730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.929730 (E_RNA) where: Base-Base interactions energy: -215.767 where: short stacking energy: -85.572 Base-Backbone interact. energy: -0.095 local terms energy: -89.067133 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -135.385480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.385480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.385480 (E_RNA) where: Base-Base interactions energy: -59.488 where: short stacking energy: -59.488 Base-Backbone interact. energy: -0.269 local terms energy: -75.628902 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -7.923 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: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -115.567595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.567595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.567595 (E_RNA) where: Base-Base interactions energy: -47.121 where: short stacking energy: -42.196 Base-Backbone interact. energy: 0.401 local terms energy: -68.847024 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -102.489181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.489181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.489181 (E_RNA) where: Base-Base interactions energy: -42.643 where: short stacking energy: -41.184 Base-Backbone interact. energy: 0.232 local terms energy: -60.078428 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: 2.215 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: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -375.607703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.607703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.607703 (E_RNA) where: Base-Base interactions energy: -266.885 where: short stacking energy: -86.172 Base-Backbone interact. energy: -1.286 local terms energy: -107.437198 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -370.186344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.186344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.186344 (E_RNA) where: Base-Base interactions energy: -252.659 where: short stacking energy: -93.644 Base-Backbone interact. energy: -0.973 local terms energy: -116.554307 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -365.946770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.946770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.946770 (E_RNA) where: Base-Base interactions energy: -253.138 where: short stacking energy: -102.045 Base-Backbone interact. energy: -0.328 local terms energy: -112.480643 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -343.276806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.276806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.276806 (E_RNA) where: Base-Base interactions energy: -231.600 where: short stacking energy: -109.377 Base-Backbone interact. energy: -0.523 local terms energy: -111.153622 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -314.527318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.527318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.527318 (E_RNA) where: Base-Base interactions energy: -224.786 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.753 local terms energy: -88.988106 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -315.960711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.960711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.960711 (E_RNA) where: Base-Base interactions energy: -208.895 where: short stacking energy: -89.156 Base-Backbone interact. energy: -0.471 local terms energy: -106.594031 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -313.096233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.096233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.096233 (E_RNA) where: Base-Base interactions energy: -213.003 where: short stacking energy: -91.716 Base-Backbone interact. energy: -0.541 local terms energy: -99.552192 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -22.174 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: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -133.653479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.653479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.653479 (E_RNA) where: Base-Base interactions energy: -47.766 where: short stacking energy: -44.542 Base-Backbone interact. energy: -0.457 local terms energy: -85.430380 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -119.118772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.118772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.118772 (E_RNA) where: Base-Base interactions energy: -49.700 where: short stacking energy: -49.700 Base-Backbone interact. energy: 0.941 local terms energy: -70.359852 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -2.298 tors. eta vs tors. theta energy: -8.080 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: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -125.947361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.947361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.947361 (E_RNA) where: Base-Base interactions energy: -52.199 where: short stacking energy: -42.349 Base-Backbone interact. energy: -0.292 local terms energy: -73.456650 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -383.688079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.688079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.688079 (E_RNA) where: Base-Base interactions energy: -268.131 where: short stacking energy: -106.481 Base-Backbone interact. energy: -0.878 local terms energy: -114.678256 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -362.876234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.876234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.876234 (E_RNA) where: Base-Base interactions energy: -246.629 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.326 local terms energy: -115.921212 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -17.499 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: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -368.150618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.150618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.150618 (E_RNA) where: Base-Base interactions energy: -252.523 where: short stacking energy: -96.147 Base-Backbone interact. energy: -0.283 local terms energy: -115.344637 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -29.464 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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -337.220361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.220361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.220361 (E_RNA) where: Base-Base interactions energy: -227.419 where: short stacking energy: -107.283 Base-Backbone interact. energy: -0.387 local terms energy: -109.414577 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -326.657241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.657241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.657241 (E_RNA) where: Base-Base interactions energy: -221.681 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.066 local terms energy: -104.910491 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.367 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -310.241930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.241930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.241930 (E_RNA) where: Base-Base interactions energy: -212.717 where: short stacking energy: -89.837 Base-Backbone interact. energy: -0.390 local terms energy: -97.134329 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -17.064 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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -311.188071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.188071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.188071 (E_RNA) where: Base-Base interactions energy: -211.890 where: short stacking energy: -87.165 Base-Backbone interact. energy: -1.267 local terms energy: -98.030709 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -22.792 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: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -139.113929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.113929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.113929 (E_RNA) where: Base-Base interactions energy: -67.588 where: short stacking energy: -49.398 Base-Backbone interact. energy: -1.582 local terms energy: -69.944164 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -4.465 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: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -116.591668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.591668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.591668 (E_RNA) where: Base-Base interactions energy: -45.795 where: short stacking energy: -42.059 Base-Backbone interact. energy: -0.335 local terms energy: -70.460957 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -16.724 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: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -117.714274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.714274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.714274 (E_RNA) where: Base-Base interactions energy: -46.246 where: short stacking energy: -44.991 Base-Backbone interact. energy: -0.146 local terms energy: -71.322557 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -370.752049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.752049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.752049 (E_RNA) where: Base-Base interactions energy: -259.138 where: short stacking energy: -107.247 Base-Backbone interact. energy: -0.265 local terms energy: -111.349276 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -23.002 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: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -374.541557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.541557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.541557 (E_RNA) where: Base-Base interactions energy: -262.716 where: short stacking energy: -103.944 Base-Backbone interact. energy: -0.335 local terms energy: -111.491261 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -12.255 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: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -360.530593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.530593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.530593 (E_RNA) where: Base-Base interactions energy: -249.081 where: short stacking energy: -92.984 Base-Backbone interact. energy: -0.619 local terms energy: -110.830042 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -28.268 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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -331.497837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.497837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.497837 (E_RNA) where: Base-Base interactions energy: -212.284 where: short stacking energy: -97.147 Base-Backbone interact. energy: -0.040 local terms energy: -119.173717 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -325.199127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.199127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.199127 (E_RNA) where: Base-Base interactions energy: -218.985 where: short stacking energy: -96.760 Base-Backbone interact. energy: -0.651 local terms energy: -105.562334 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -315.966257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.966257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.966257 (E_RNA) where: Base-Base interactions energy: -220.815 where: short stacking energy: -92.323 Base-Backbone interact. energy: -0.771 local terms energy: -94.379856 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -301.427641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.427641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.427641 (E_RNA) where: Base-Base interactions energy: -203.131 where: short stacking energy: -86.758 Base-Backbone interact. energy: 0.649 local terms energy: -98.945282 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -156.441556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.441556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.441556 (E_RNA) where: Base-Base interactions energy: -74.460 where: short stacking energy: -36.627 Base-Backbone interact. energy: -0.173 local terms energy: -81.808664 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -113.481286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.481286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.481286 (E_RNA) where: Base-Base interactions energy: -46.961 where: short stacking energy: -39.059 Base-Backbone interact. energy: 0.358 local terms energy: -66.878564 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -7.393 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: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -114.702045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.702045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.702045 (E_RNA) where: Base-Base interactions energy: -50.550 where: short stacking energy: -44.121 Base-Backbone interact. energy: -0.165 local terms energy: -63.986823 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -369.105168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.105168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.105168 (E_RNA) where: Base-Base interactions energy: -258.651 where: short stacking energy: -103.396 Base-Backbone interact. energy: -0.048 local terms energy: -110.406382 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -369.803219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.803219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.803219 (E_RNA) where: Base-Base interactions energy: -249.622 where: short stacking energy: -96.572 Base-Backbone interact. energy: -0.930 local terms energy: -119.250839 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -362.649119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.649119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.649119 (E_RNA) where: Base-Base interactions energy: -251.220 where: short stacking energy: -98.303 Base-Backbone interact. energy: -0.565 local terms energy: -110.863967 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -15.335 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: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -345.616990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.616990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.616990 (E_RNA) where: Base-Base interactions energy: -230.067 where: short stacking energy: -99.803 Base-Backbone interact. energy: -0.437 local terms energy: -115.112403 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -326.795063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.795063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.795063 (E_RNA) where: Base-Base interactions energy: -221.969 where: short stacking energy: -101.058 Base-Backbone interact. energy: -0.026 local terms energy: -104.800173 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -18.061 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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -323.534025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.534025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.534025 (E_RNA) where: Base-Base interactions energy: -217.810 where: short stacking energy: -95.857 Base-Backbone interact. energy: -0.943 local terms energy: -104.781151 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -26.028 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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -297.035135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.035135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.035135 (E_RNA) where: Base-Base interactions energy: -198.859 where: short stacking energy: -88.734 Base-Backbone interact. energy: -0.487 local terms energy: -97.688640 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -173.314803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.314803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.314803 (E_RNA) where: Base-Base interactions energy: -92.154 where: short stacking energy: -46.894 Base-Backbone interact. energy: -2.014 local terms energy: -79.146378 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -10.619 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: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -117.618648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.618648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.618648 (E_RNA) where: Base-Base interactions energy: -49.803 where: short stacking energy: -21.458 Base-Backbone interact. energy: -0.734 local terms energy: -67.082019 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: 10.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -107.742758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.742758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.742758 (E_RNA) where: Base-Base interactions energy: -42.972 where: short stacking energy: -28.657 Base-Backbone interact. energy: -0.256 local terms energy: -64.514785 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: 3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -374.077657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.077657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.077657 (E_RNA) where: Base-Base interactions energy: -254.665 where: short stacking energy: -100.326 Base-Backbone interact. energy: -0.932 local terms energy: -118.481103 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -362.619542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.619542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.619542 (E_RNA) where: Base-Base interactions energy: -260.022 where: short stacking energy: -103.929 Base-Backbone interact. energy: -0.168 local terms energy: -102.429187 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -343.665857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.665857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.665857 (E_RNA) where: Base-Base interactions energy: -237.280 where: short stacking energy: -97.188 Base-Backbone interact. energy: -0.189 local terms energy: -106.196941 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -12.109 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: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -355.787904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.787904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.787904 (E_RNA) where: Base-Base interactions energy: -248.307 where: short stacking energy: -93.336 Base-Backbone interact. energy: -0.430 local terms energy: -107.051396 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -327.892987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.892987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.892987 (E_RNA) where: Base-Base interactions energy: -228.862 where: short stacking energy: -107.680 Base-Backbone interact. energy: 0.400 local terms energy: -99.431157 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -300.904550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.904550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.904550 (E_RNA) where: Base-Base interactions energy: -202.647 where: short stacking energy: -89.871 Base-Backbone interact. energy: -0.035 local terms energy: -98.222565 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -301.930951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.930951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.930951 (E_RNA) where: Base-Base interactions energy: -208.530 where: short stacking energy: -84.630 Base-Backbone interact. energy: -0.357 local terms energy: -93.044227 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -10.465 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: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -165.558742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.558742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.558742 (E_RNA) where: Base-Base interactions energy: -86.064 where: short stacking energy: -53.332 Base-Backbone interact. energy: 0.162 local terms energy: -79.656504 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -122.756529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.756529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.756529 (E_RNA) where: Base-Base interactions energy: -44.705 where: short stacking energy: -44.705 Base-Backbone interact. energy: -0.090 local terms energy: -77.961473 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -115.517583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.517583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.517583 (E_RNA) where: Base-Base interactions energy: -52.476 where: short stacking energy: -44.158 Base-Backbone interact. energy: -0.272 local terms energy: -62.769495 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -374.067414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.067414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.067414 (E_RNA) where: Base-Base interactions energy: -254.708 where: short stacking energy: -93.052 Base-Backbone interact. energy: 1.415 local terms energy: -120.774410 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -370.164196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.164196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.164196 (E_RNA) where: Base-Base interactions energy: -262.739 where: short stacking energy: -105.789 Base-Backbone interact. energy: 1.782 local terms energy: -109.207344 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -14.505 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: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -359.645003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.645003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.645003 (E_RNA) where: Base-Base interactions energy: -245.597 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.073 local terms energy: -113.975646 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -24.049 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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -351.646129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.646129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.646129 (E_RNA) where: Base-Base interactions energy: -250.842 where: short stacking energy: -96.329 Base-Backbone interact. energy: -0.397 local terms energy: -100.407397 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -340.093016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.093016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.093016 (E_RNA) where: Base-Base interactions energy: -238.438 where: short stacking energy: -114.243 Base-Backbone interact. energy: 0.113 local terms energy: -101.768210 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -24.489 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: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -323.303736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.303736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.303736 (E_RNA) where: Base-Base interactions energy: -212.750 where: short stacking energy: -92.375 Base-Backbone interact. energy: -0.117 local terms energy: -110.436514 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -293.547286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.547286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.547286 (E_RNA) where: Base-Base interactions energy: -198.204 where: short stacking energy: -86.948 Base-Backbone interact. energy: -0.150 local terms energy: -95.193744 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -151.287429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.287429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.287429 (E_RNA) where: Base-Base interactions energy: -79.969 where: short stacking energy: -48.629 Base-Backbone interact. energy: -0.150 local terms energy: -71.168025 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -122.192629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.192629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.192629 (E_RNA) where: Base-Base interactions energy: -41.583 where: short stacking energy: -43.777 Base-Backbone interact. energy: -0.083 local terms energy: -80.526778 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -122.396435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.396435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.396435 (E_RNA) where: Base-Base interactions energy: -54.337 where: short stacking energy: -46.353 Base-Backbone interact. energy: -0.345 local terms energy: -67.714784 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -384.023242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.023242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.023242 (E_RNA) where: Base-Base interactions energy: -268.642 where: short stacking energy: -108.922 Base-Backbone interact. energy: -1.472 local terms energy: -113.909357 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -373.581948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.581948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.581948 (E_RNA) where: Base-Base interactions energy: -262.227 where: short stacking energy: -100.276 Base-Backbone interact. energy: -0.090 local terms energy: -111.265518 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -362.261996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.261996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.261996 (E_RNA) where: Base-Base interactions energy: -246.262 where: short stacking energy: -100.461 Base-Backbone interact. energy: -0.227 local terms energy: -115.773273 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -16.202 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: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -345.588668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.588668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.588668 (E_RNA) where: Base-Base interactions energy: -236.406 where: short stacking energy: -89.786 Base-Backbone interact. energy: -0.122 local terms energy: -109.061079 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -14.710 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: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -339.421935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.421935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.421935 (E_RNA) where: Base-Base interactions energy: -228.614 where: short stacking energy: -103.709 Base-Backbone interact. energy: -1.130 local terms energy: -109.677893 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -11.116 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: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -306.210632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.210632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.210632 (E_RNA) where: Base-Base interactions energy: -212.171 where: short stacking energy: -85.618 Base-Backbone interact. energy: -0.264 local terms energy: -93.776335 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -287.325511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.325511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.325511 (E_RNA) where: Base-Base interactions energy: -185.349 where: short stacking energy: -81.411 Base-Backbone interact. energy: -0.064 local terms energy: -101.912495 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -165.367411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.367411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.367411 (E_RNA) where: Base-Base interactions energy: -93.339 where: short stacking energy: -37.431 Base-Backbone interact. energy: -0.269 local terms energy: -71.760124 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -10.287 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: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -111.348845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.348845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.348845 (E_RNA) where: Base-Base interactions energy: -43.950 where: short stacking energy: -36.557 Base-Backbone interact. energy: -0.470 local terms energy: -66.928213 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -109.105084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.105084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.105084 (E_RNA) where: Base-Base interactions energy: -34.608 where: short stacking energy: -35.205 Base-Backbone interact. energy: -0.470 local terms energy: -74.027480 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -5.703 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: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -375.070324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.070324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.070324 (E_RNA) where: Base-Base interactions energy: -267.400 where: short stacking energy: -103.996 Base-Backbone interact. energy: 2.265 local terms energy: -109.935307 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -364.258303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.258303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.258303 (E_RNA) where: Base-Base interactions energy: -255.070 where: short stacking energy: -100.549 Base-Backbone interact. energy: -0.279 local terms energy: -108.909638 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -355.101891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.101891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.101891 (E_RNA) where: Base-Base interactions energy: -251.139 where: short stacking energy: -104.957 Base-Backbone interact. energy: -0.478 local terms energy: -103.485524 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -358.871336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.871336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.871336 (E_RNA) where: Base-Base interactions energy: -252.297 where: short stacking energy: -91.994 Base-Backbone interact. energy: -0.266 local terms energy: -106.308690 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -322.691282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.691282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.691282 (E_RNA) where: Base-Base interactions energy: -221.177 where: short stacking energy: -93.755 Base-Backbone interact. energy: -0.878 local terms energy: -100.636080 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -307.715889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.715889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.715889 (E_RNA) where: Base-Base interactions energy: -216.603 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.088 local terms energy: -91.024411 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -22.803 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: 485 Temperature: 1.200000 Total energy: -254.746436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.746436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.746436 (E_RNA) where: Base-Base interactions energy: -163.779 where: short stacking energy: -83.700 Base-Backbone interact. energy: -0.091 local terms energy: -90.876557 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -22.335 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: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -238.276558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.276558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.276558 (E_RNA) where: Base-Base interactions energy: -151.790 where: short stacking energy: -68.763 Base-Backbone interact. energy: 3.041 local terms energy: -89.527035 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -112.025887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.025887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.025887 (E_RNA) where: Base-Base interactions energy: -45.664 where: short stacking energy: -45.365 Base-Backbone interact. energy: 0.051 local terms energy: -66.412865 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -5.901 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: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -113.903429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.903429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.903429 (E_RNA) where: Base-Base interactions energy: -49.526 where: short stacking energy: -31.152 Base-Backbone interact. energy: 0.324 local terms energy: -64.701662 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: 2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -374.132586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.132586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.132586 (E_RNA) where: Base-Base interactions energy: -253.909 where: short stacking energy: -95.884 Base-Backbone interact. energy: -0.168 local terms energy: -120.054934 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -382.326637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.326637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.326637 (E_RNA) where: Base-Base interactions energy: -263.837 where: short stacking energy: -100.162 Base-Backbone interact. energy: -0.612 local terms energy: -117.878451 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -355.412479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.412479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.412479 (E_RNA) where: Base-Base interactions energy: -247.396 where: short stacking energy: -94.146 Base-Backbone interact. energy: -0.582 local terms energy: -107.434017 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -12.923 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: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -347.529201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.529201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.529201 (E_RNA) where: Base-Base interactions energy: -235.771 where: short stacking energy: -86.316 Base-Backbone interact. energy: -0.857 local terms energy: -110.901328 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -306.448878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.448878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.448878 (E_RNA) where: Base-Base interactions energy: -209.575 where: short stacking energy: -85.865 Base-Backbone interact. energy: -0.181 local terms energy: -96.693115 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -325.852981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.852981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.852981 (E_RNA) where: Base-Base interactions energy: -230.656 where: short stacking energy: -95.741 Base-Backbone interact. energy: 0.196 local terms energy: -95.392537 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -259.433110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.433110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.433110 (E_RNA) where: Base-Base interactions energy: -168.323 where: short stacking energy: -83.302 Base-Backbone interact. energy: 0.151 local terms energy: -91.260958 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -16.396 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: 486 Temperature: 1.250000 Total energy: -236.750469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.750469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.750469 (E_RNA) where: Base-Base interactions energy: -143.671 where: short stacking energy: -61.709 Base-Backbone interact. energy: -0.430 local terms energy: -92.649131 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -11.239 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: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -123.407545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.407545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.407545 (E_RNA) where: Base-Base interactions energy: -45.769 where: short stacking energy: -42.909 Base-Backbone interact. energy: 0.096 local terms energy: -77.734723 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -122.330238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.330238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.330238 (E_RNA) where: Base-Base interactions energy: -57.120 where: short stacking energy: -23.453 Base-Backbone interact. energy: -0.417 local terms energy: -64.793292 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -376.471376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.471376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.471376 (E_RNA) where: Base-Base interactions energy: -264.877 where: short stacking energy: -106.544 Base-Backbone interact. energy: -0.440 local terms energy: -111.154398 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -24.620 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -372.283494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.283494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.283494 (E_RNA) where: Base-Base interactions energy: -255.220 where: short stacking energy: -91.318 Base-Backbone interact. energy: -1.529 local terms energy: -115.534257 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -353.455887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.455887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.455887 (E_RNA) where: Base-Base interactions energy: -248.033 where: short stacking energy: -98.155 Base-Backbone interact. energy: -0.222 local terms energy: -105.200808 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -329.350534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.350534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.350534 (E_RNA) where: Base-Base interactions energy: -228.976 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.162 local terms energy: -100.212973 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -22.422 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: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -328.694932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.694932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.694932 (E_RNA) where: Base-Base interactions energy: -218.283 where: short stacking energy: -96.188 Base-Backbone interact. energy: -0.104 local terms energy: -110.307982 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -327.132332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.132332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.132332 (E_RNA) where: Base-Base interactions energy: -221.307 where: short stacking energy: -96.901 Base-Backbone interact. energy: -0.097 local terms energy: -105.728287 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -242.058421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.058421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.058421 (E_RNA) where: Base-Base interactions energy: -161.171 where: short stacking energy: -69.890 Base-Backbone interact. energy: -0.391 local terms energy: -80.496386 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -232.034828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.034828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.034828 (E_RNA) where: Base-Base interactions energy: -155.316 where: short stacking energy: -72.435 Base-Backbone interact. energy: -0.179 local terms energy: -76.539575 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -119.163660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.163660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.163660 (E_RNA) where: Base-Base interactions energy: -52.672 where: short stacking energy: -40.581 Base-Backbone interact. energy: 1.475 local terms energy: -67.966376 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -158.914575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.914575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.914575 (E_RNA) where: Base-Base interactions energy: -78.744 where: short stacking energy: -47.339 Base-Backbone interact. energy: -0.161 local terms energy: -80.010338 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -380.601960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.601960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.601960 (E_RNA) where: Base-Base interactions energy: -271.421 where: short stacking energy: -101.912 Base-Backbone interact. energy: -0.596 local terms energy: -108.584269 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -363.300202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.300202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.300202 (E_RNA) where: Base-Base interactions energy: -256.075 where: short stacking energy: -101.508 Base-Backbone interact. energy: -0.423 local terms energy: -106.802480 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -16.899 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: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -361.741758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.741758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.741758 (E_RNA) where: Base-Base interactions energy: -254.041 where: short stacking energy: -102.073 Base-Backbone interact. energy: -0.519 local terms energy: -107.182324 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -27.497 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: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -343.341316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.341316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.341316 (E_RNA) where: Base-Base interactions energy: -234.364 where: short stacking energy: -101.931 Base-Backbone interact. energy: -0.615 local terms energy: -108.362649 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -338.498621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.498621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.498621 (E_RNA) where: Base-Base interactions energy: -232.105 where: short stacking energy: -107.045 Base-Backbone interact. energy: 0.115 local terms energy: -106.508466 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -307.862905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.862905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.862905 (E_RNA) where: Base-Base interactions energy: -209.423 where: short stacking energy: -87.025 Base-Backbone interact. energy: -0.325 local terms energy: -98.115557 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -20.538 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: 488 Temperature: 1.200000 Total energy: -267.913207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.913207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.913207 (E_RNA) where: Base-Base interactions energy: -176.094 where: short stacking energy: -73.212 Base-Backbone interact. energy: -1.218 local terms energy: -90.600767 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -166.265186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.265186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.265186 (E_RNA) where: Base-Base interactions energy: -101.172 where: short stacking energy: -50.010 Base-Backbone interact. energy: 7.009 local terms energy: -72.102084 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -162.542894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.542894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.542894 (E_RNA) where: Base-Base interactions energy: -91.303 where: short stacking energy: -57.306 Base-Backbone interact. energy: 3.457 local terms energy: -74.696648 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -9.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -104.871047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.871047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.871047 (E_RNA) where: Base-Base interactions energy: -31.175 where: short stacking energy: -31.232 Base-Backbone interact. energy: -0.154 local terms energy: -73.541619 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -372.260842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.260842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.260842 (E_RNA) where: Base-Base interactions energy: -259.310 where: short stacking energy: -102.306 Base-Backbone interact. energy: -0.848 local terms energy: -112.103283 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -363.038092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.038092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.038092 (E_RNA) where: Base-Base interactions energy: -245.256 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.218 local terms energy: -117.564152 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -361.415898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.415898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.415898 (E_RNA) where: Base-Base interactions energy: -256.259 where: short stacking energy: -100.254 Base-Backbone interact. energy: -0.365 local terms energy: -104.792835 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -23.865 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: 489 Temperature: 1.050000 Total energy: -353.740790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.740790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.740790 (E_RNA) where: Base-Base interactions energy: -246.747 where: short stacking energy: -91.420 Base-Backbone interact. energy: 0.127 local terms energy: -107.120977 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -328.017913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.017913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.017913 (E_RNA) where: Base-Base interactions energy: -216.403 where: short stacking energy: -100.288 Base-Backbone interact. energy: 0.243 local terms energy: -111.857834 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -16.991 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: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -286.504153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.504153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.504153 (E_RNA) where: Base-Base interactions energy: -179.640 where: short stacking energy: -78.630 Base-Backbone interact. energy: -0.104 local terms energy: -106.759951 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -18.564 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: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -313.376836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.376836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.376836 (E_RNA) where: Base-Base interactions energy: -207.421 where: short stacking energy: -87.808 Base-Backbone interact. energy: -0.218 local terms energy: -105.737946 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -15.032 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: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -173.750752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.750752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.750752 (E_RNA) where: Base-Base interactions energy: -97.598 where: short stacking energy: -55.960 Base-Backbone interact. energy: 0.885 local terms energy: -77.038284 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -12.494 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: 489 Temperature: 1.300000 Total energy: -157.325533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.325533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.325533 (E_RNA) where: Base-Base interactions energy: -86.462 where: short stacking energy: -57.946 Base-Backbone interact. energy: -0.177 local terms energy: -70.686356 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -100.521350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.521350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.521350 (E_RNA) where: Base-Base interactions energy: -38.098 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.336 local terms energy: -62.087276 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -382.573119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.573119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.573119 (E_RNA) where: Base-Base interactions energy: -266.026 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.571 local terms energy: -115.976688 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -364.828893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.828893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.828893 (E_RNA) where: Base-Base interactions energy: -253.481 where: short stacking energy: -108.537 Base-Backbone interact. energy: -0.994 local terms energy: -110.353378 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -15.065 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: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -361.113529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.113529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.113529 (E_RNA) where: Base-Base interactions energy: -248.733 where: short stacking energy: -99.841 Base-Backbone interact. energy: -0.469 local terms energy: -111.912030 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -354.816404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.816404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.816404 (E_RNA) where: Base-Base interactions energy: -256.203 where: short stacking energy: -91.001 Base-Backbone interact. energy: -0.588 local terms energy: -98.026033 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -8.261 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -339.278140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.278140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.278140 (E_RNA) where: Base-Base interactions energy: -232.241 where: short stacking energy: -108.523 Base-Backbone interact. energy: 1.241 local terms energy: -108.278280 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -283.845855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.845855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.845855 (E_RNA) where: Base-Base interactions energy: -185.048 where: short stacking energy: -78.597 Base-Backbone interact. energy: -0.488 local terms energy: -98.310472 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -299.984002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.984002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.984002 (E_RNA) where: Base-Base interactions energy: -204.984 where: short stacking energy: -90.586 Base-Backbone interact. energy: -0.124 local terms energy: -94.875249 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -183.367864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.367864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.367864 (E_RNA) where: Base-Base interactions energy: -98.072 where: short stacking energy: -60.317 Base-Backbone interact. energy: -0.090 local terms energy: -85.206223 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -149.158530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.158530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.158530 (E_RNA) where: Base-Base interactions energy: -92.781 where: short stacking energy: -47.589 Base-Backbone interact. energy: -0.165 local terms energy: -56.213041 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -1.455 tors. eta vs tors. theta energy: 3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -119.534004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.534004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.534004 (E_RNA) where: Base-Base interactions energy: -54.872 where: short stacking energy: -45.799 Base-Backbone interact. energy: 0.301 local terms energy: -64.962871 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -373.368335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.368335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.368335 (E_RNA) where: Base-Base interactions energy: -256.011 where: short stacking energy: -100.482 Base-Backbone interact. energy: -0.502 local terms energy: -116.855504 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -18.192 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: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -359.898701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.898701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.898701 (E_RNA) where: Base-Base interactions energy: -250.623 where: short stacking energy: -99.072 Base-Backbone interact. energy: -0.359 local terms energy: -108.916753 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -24.102 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: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -360.277012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.277012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.277012 (E_RNA) where: Base-Base interactions energy: -261.471 where: short stacking energy: -92.948 Base-Backbone interact. energy: -0.965 local terms energy: -97.840801 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -331.530697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.530697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.530697 (E_RNA) where: Base-Base interactions energy: -229.635 where: short stacking energy: -93.669 Base-Backbone interact. energy: 1.256 local terms energy: -103.150798 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -23.038 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: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -357.370633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.370633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.370633 (E_RNA) where: Base-Base interactions energy: -256.110 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.935 local terms energy: -100.326128 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -26.280 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: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -311.569043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.569043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.569043 (E_RNA) where: Base-Base interactions energy: -215.760 where: short stacking energy: -87.118 Base-Backbone interact. energy: -0.132 local terms energy: -95.676808 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -274.910103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.910103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.910103 (E_RNA) where: Base-Base interactions energy: -177.450 where: short stacking energy: -90.010 Base-Backbone interact. energy: -0.185 local terms energy: -97.275197 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -184.323419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.323419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.323419 (E_RNA) where: Base-Base interactions energy: -99.990 where: short stacking energy: -62.863 Base-Backbone interact. energy: -0.198 local terms energy: -84.135680 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -127.517707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.517707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.517707 (E_RNA) where: Base-Base interactions energy: -50.354 where: short stacking energy: -46.608 Base-Backbone interact. energy: 1.541 local terms energy: -78.704144 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -134.263680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.263680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.263680 (E_RNA) where: Base-Base interactions energy: -47.699 where: short stacking energy: -35.710 Base-Backbone interact. energy: -0.262 local terms energy: -86.302642 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -369.426056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.426056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.426056 (E_RNA) where: Base-Base interactions energy: -255.320 where: short stacking energy: -107.317 Base-Backbone interact. energy: -0.417 local terms energy: -113.689331 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -367.328117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.328117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.328117 (E_RNA) where: Base-Base interactions energy: -255.094 where: short stacking energy: -102.415 Base-Backbone interact. energy: -0.155 local terms energy: -112.079940 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -359.171598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.171598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.171598 (E_RNA) where: Base-Base interactions energy: -255.583 where: short stacking energy: -92.915 Base-Backbone interact. energy: -0.580 local terms energy: -103.007874 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -24.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -331.213671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.213671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.213671 (E_RNA) where: Base-Base interactions energy: -225.706 where: short stacking energy: -101.977 Base-Backbone interact. energy: -0.681 local terms energy: -104.827135 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -351.233518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.233518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.233518 (E_RNA) where: Base-Base interactions energy: -248.195 where: short stacking energy: -97.565 Base-Backbone interact. energy: 0.990 local terms energy: -104.028051 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -318.250111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.250111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.250111 (E_RNA) where: Base-Base interactions energy: -211.428 where: short stacking energy: -95.862 Base-Backbone interact. energy: 0.142 local terms energy: -106.963355 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -271.122074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.122074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.122074 (E_RNA) where: Base-Base interactions energy: -171.022 where: short stacking energy: -76.407 Base-Backbone interact. energy: -0.089 local terms energy: -100.011299 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -169.023169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.023169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.023169 (E_RNA) where: Base-Base interactions energy: -95.259 where: short stacking energy: -53.748 Base-Backbone interact. energy: -0.653 local terms energy: -73.111000 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -2.778 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: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -125.596641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.596641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.596641 (E_RNA) where: Base-Base interactions energy: -51.368 where: short stacking energy: -51.368 Base-Backbone interact. energy: -0.086 local terms energy: -74.142410 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -10.187 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: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -129.807399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.807399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.807399 (E_RNA) where: Base-Base interactions energy: -64.691 where: short stacking energy: -47.678 Base-Backbone interact. energy: 0.934 local terms energy: -66.050442 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -6.234 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: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -381.204398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.204398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.204398 (E_RNA) where: Base-Base interactions energy: -262.389 where: short stacking energy: -109.047 Base-Backbone interact. energy: -0.690 local terms energy: -118.125715 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -372.409079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.409079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.409079 (E_RNA) where: Base-Base interactions energy: -263.830 where: short stacking energy: -103.457 Base-Backbone interact. energy: -1.169 local terms energy: -107.410442 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -360.851960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.851960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.851960 (E_RNA) where: Base-Base interactions energy: -252.373 where: short stacking energy: -91.617 Base-Backbone interact. energy: -0.184 local terms energy: -108.295295 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -350.685769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.685769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.685769 (E_RNA) where: Base-Base interactions energy: -248.548 where: short stacking energy: -90.450 Base-Backbone interact. energy: -0.572 local terms energy: -101.566143 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -20.424 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: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -324.174478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.174478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.174478 (E_RNA) where: Base-Base interactions energy: -221.283 where: short stacking energy: -93.058 Base-Backbone interact. energy: 0.156 local terms energy: -103.047508 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -316.525779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.525779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.525779 (E_RNA) where: Base-Base interactions energy: -209.181 where: short stacking energy: -87.780 Base-Backbone interact. energy: -0.424 local terms energy: -106.921323 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -21.114 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: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -284.277932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.277932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.277932 (E_RNA) where: Base-Base interactions energy: -182.613 where: short stacking energy: -99.189 Base-Backbone interact. energy: -0.165 local terms energy: -101.499633 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -145.889463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.889463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.889463 (E_RNA) where: Base-Base interactions energy: -75.909 where: short stacking energy: -56.381 Base-Backbone interact. energy: -0.631 local terms energy: -69.349429 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -125.721176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.721176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.721176 (E_RNA) where: Base-Base interactions energy: -49.089 where: short stacking energy: -42.063 Base-Backbone interact. energy: 1.130 local terms energy: -77.762458 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -15.513 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: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -127.279542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.279542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.279542 (E_RNA) where: Base-Base interactions energy: -51.337 where: short stacking energy: -46.448 Base-Backbone interact. energy: 1.098 local terms energy: -77.040263 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -9.433 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: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -374.571462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.571462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.571462 (E_RNA) where: Base-Base interactions energy: -257.180 where: short stacking energy: -98.100 Base-Backbone interact. energy: -0.605 local terms energy: -116.786507 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -375.943939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.943939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.943939 (E_RNA) where: Base-Base interactions energy: -268.456 where: short stacking energy: -108.161 Base-Backbone interact. energy: -0.275 local terms energy: -107.212375 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -362.652451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.652451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.652451 (E_RNA) where: Base-Base interactions energy: -252.065 where: short stacking energy: -97.492 Base-Backbone interact. energy: -0.337 local terms energy: -110.249708 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -16.234 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: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -359.159536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.159536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.159536 (E_RNA) where: Base-Base interactions energy: -250.647 where: short stacking energy: -98.691 Base-Backbone interact. energy: -0.103 local terms energy: -108.409447 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -313.024595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.024595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.024595 (E_RNA) where: Base-Base interactions energy: -224.099 where: short stacking energy: -102.273 Base-Backbone interact. energy: -0.106 local terms energy: -88.819555 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -14.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -311.024918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.024918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.024918 (E_RNA) where: Base-Base interactions energy: -205.035 where: short stacking energy: -89.550 Base-Backbone interact. energy: -0.194 local terms energy: -105.795640 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -24.553 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: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -267.975506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.975506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.975506 (E_RNA) where: Base-Base interactions energy: -168.495 where: short stacking energy: -73.355 Base-Backbone interact. energy: -0.015 local terms energy: -99.466009 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -20.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -133.009043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.009043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.009043 (E_RNA) where: Base-Base interactions energy: -63.473 where: short stacking energy: -31.130 Base-Backbone interact. energy: 0.103 local terms energy: -69.638707 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: 0.799 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: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -130.995814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.995814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.995814 (E_RNA) where: Base-Base interactions energy: -64.855 where: short stacking energy: -64.748 Base-Backbone interact. energy: -0.211 local terms energy: -65.929818 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -115.489851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.489851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.489851 (E_RNA) where: Base-Base interactions energy: -41.555 where: short stacking energy: -35.171 Base-Backbone interact. energy: -1.775 local terms energy: -72.159528 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -381.003354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.003354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.003354 (E_RNA) where: Base-Base interactions energy: -270.292 where: short stacking energy: -96.547 Base-Backbone interact. energy: -0.916 local terms energy: -109.795349 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -369.538013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.538013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.538013 (E_RNA) where: Base-Base interactions energy: -251.697 where: short stacking energy: -103.289 Base-Backbone interact. energy: -0.314 local terms energy: -117.527425 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -14.238 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: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -371.456329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.456329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.456329 (E_RNA) where: Base-Base interactions energy: -255.946 where: short stacking energy: -101.385 Base-Backbone interact. energy: -0.727 local terms energy: -114.783771 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -364.842282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.842282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.842282 (E_RNA) where: Base-Base interactions energy: -253.506 where: short stacking energy: -94.752 Base-Backbone interact. energy: -0.372 local terms energy: -110.964662 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -325.722413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.722413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.722413 (E_RNA) where: Base-Base interactions energy: -222.732 where: short stacking energy: -95.008 Base-Backbone interact. energy: -0.689 local terms energy: -102.300669 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -314.016224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.016224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.016224 (E_RNA) where: Base-Base interactions energy: -212.385 where: short stacking energy: -87.167 Base-Backbone interact. energy: -0.136 local terms energy: -101.495256 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -256.775223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.775223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.775223 (E_RNA) where: Base-Base interactions energy: -166.430 where: short stacking energy: -83.936 Base-Backbone interact. energy: -0.283 local terms energy: -90.062659 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -174.855468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.855468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.855468 (E_RNA) where: Base-Base interactions energy: -94.419 where: short stacking energy: -50.408 Base-Backbone interact. energy: -0.200 local terms energy: -80.236387 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -118.726669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.726669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.726669 (E_RNA) where: Base-Base interactions energy: -48.984 where: short stacking energy: -40.070 Base-Backbone interact. energy: -0.262 local terms energy: -69.480538 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -115.402082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.402082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.402082 (E_RNA) where: Base-Base interactions energy: -51.869 where: short stacking energy: -42.307 Base-Backbone interact. energy: -0.467 local terms energy: -63.065621 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -0.424 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: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -385.428802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.428802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.428802 (E_RNA) where: Base-Base interactions energy: -265.617 where: short stacking energy: -102.623 Base-Backbone interact. energy: -0.308 local terms energy: -119.503041 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -15.860 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: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -370.185267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.185267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.185267 (E_RNA) where: Base-Base interactions energy: -254.506 where: short stacking energy: -104.056 Base-Backbone interact. energy: -0.271 local terms energy: -115.408086 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -14.126 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: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -360.344261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.344261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.344261 (E_RNA) where: Base-Base interactions energy: -249.371 where: short stacking energy: -94.472 Base-Backbone interact. energy: -0.575 local terms energy: -110.398156 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -366.330658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.330658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.330658 (E_RNA) where: Base-Base interactions energy: -253.023 where: short stacking energy: -95.633 Base-Backbone interact. energy: -1.036 local terms energy: -112.271630 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -318.485127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.485127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.485127 (E_RNA) where: Base-Base interactions energy: -228.080 where: short stacking energy: -99.594 Base-Backbone interact. energy: -0.210 local terms energy: -90.195281 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -317.883937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.883937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.883937 (E_RNA) where: Base-Base interactions energy: -221.082 where: short stacking energy: -86.270 Base-Backbone interact. energy: 1.343 local terms energy: -98.145221 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -281.936518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.936518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.936518 (E_RNA) where: Base-Base interactions energy: -172.678 where: short stacking energy: -90.967 Base-Backbone interact. energy: 0.236 local terms energy: -109.493708 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -18.791 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -177.327891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.327891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.327891 (E_RNA) where: Base-Base interactions energy: -107.348 where: short stacking energy: -50.875 Base-Backbone interact. energy: -0.336 local terms energy: -69.643920 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -4.200 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: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -107.236811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.236811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.236811 (E_RNA) where: Base-Base interactions energy: -42.476 where: short stacking energy: -43.376 Base-Backbone interact. energy: 0.441 local terms energy: -65.201884 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -6.841 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: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -131.129236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.129236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.129236 (E_RNA) where: Base-Base interactions energy: -59.399 where: short stacking energy: -49.745 Base-Backbone interact. energy: 0.207 local terms energy: -71.937631 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -383.552675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.552675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.552675 (E_RNA) where: Base-Base interactions energy: -268.124 where: short stacking energy: -105.950 Base-Backbone interact. energy: -0.341 local terms energy: -115.087857 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -370.115942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.115942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.115942 (E_RNA) where: Base-Base interactions energy: -256.742 where: short stacking energy: -93.146 Base-Backbone interact. energy: -0.995 local terms energy: -112.379173 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -15.166 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: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -365.951703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.951703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.951703 (E_RNA) where: Base-Base interactions energy: -253.272 where: short stacking energy: -100.688 Base-Backbone interact. energy: -1.295 local terms energy: -111.384470 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -24.466 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: 497 Temperature: 1.050000 Total energy: -329.554732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.554732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.554732 (E_RNA) where: Base-Base interactions energy: -226.681 where: short stacking energy: -103.992 Base-Backbone interact. energy: -0.352 local terms energy: -102.521531 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -346.472985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.472985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.472985 (E_RNA) where: Base-Base interactions energy: -241.876 where: short stacking energy: -101.388 Base-Backbone interact. energy: 0.413 local terms energy: -105.010032 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -16.240 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -270.810930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.810930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.810930 (E_RNA) where: Base-Base interactions energy: -182.360 where: short stacking energy: -85.499 Base-Backbone interact. energy: -0.864 local terms energy: -87.586875 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -11.822 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: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -302.153926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.153926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.153926 (E_RNA) where: Base-Base interactions energy: -204.355 where: short stacking energy: -91.842 Base-Backbone interact. energy: -0.685 local terms energy: -97.113089 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -138.576108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.576108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.576108 (E_RNA) where: Base-Base interactions energy: -55.155 where: short stacking energy: -49.982 Base-Backbone interact. energy: -0.082 local terms energy: -83.339454 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -182.662221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.662221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.662221 (E_RNA) where: Base-Base interactions energy: -99.891 where: short stacking energy: -44.114 Base-Backbone interact. energy: -0.359 local terms energy: -82.411721 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -8.080 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: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -119.341262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.341262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.341262 (E_RNA) where: Base-Base interactions energy: -44.562 where: short stacking energy: -30.513 Base-Backbone interact. energy: -0.338 local terms energy: -74.440993 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -375.794889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.794889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.794889 (E_RNA) where: Base-Base interactions energy: -261.563 where: short stacking energy: -98.062 Base-Backbone interact. energy: 0.573 local terms energy: -114.805563 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -28.447 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: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -382.824911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.824911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.824911 (E_RNA) where: Base-Base interactions energy: -261.565 where: short stacking energy: -97.669 Base-Backbone interact. energy: -1.354 local terms energy: -119.906147 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -360.527827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.527827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.527827 (E_RNA) where: Base-Base interactions energy: -250.900 where: short stacking energy: -101.260 Base-Backbone interact. energy: 0.008 local terms energy: -109.635355 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -13.560 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: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -328.170686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.170686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.170686 (E_RNA) where: Base-Base interactions energy: -224.352 where: short stacking energy: -85.584 Base-Backbone interact. energy: -0.572 local terms energy: -103.245914 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -350.208654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.208654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.208654 (E_RNA) where: Base-Base interactions energy: -249.253 where: short stacking energy: -87.100 Base-Backbone interact. energy: -0.701 local terms energy: -100.254692 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -19.814 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: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -252.111958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.111958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.111958 (E_RNA) where: Base-Base interactions energy: -168.157 where: short stacking energy: -72.907 Base-Backbone interact. energy: -1.115 local terms energy: -82.839220 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -319.237849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.237849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.237849 (E_RNA) where: Base-Base interactions energy: -219.371 where: short stacking energy: -101.863 Base-Backbone interact. energy: -0.606 local terms energy: -99.260238 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -8.952 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: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -144.146279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.146279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.146279 (E_RNA) where: Base-Base interactions energy: -49.593 where: short stacking energy: -49.893 Base-Backbone interact. energy: -0.909 local terms energy: -93.644166 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -179.631922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.631922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.631922 (E_RNA) where: Base-Base interactions energy: -96.791 where: short stacking energy: -56.085 Base-Backbone interact. energy: 0.953 local terms energy: -83.793752 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -117.824084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.824084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.824084 (E_RNA) where: Base-Base interactions energy: -50.820 where: short stacking energy: -41.548 Base-Backbone interact. energy: -0.166 local terms energy: -66.838042 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -374.124771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.124771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.124771 (E_RNA) where: Base-Base interactions energy: -266.208 where: short stacking energy: -100.551 Base-Backbone interact. energy: -0.242 local terms energy: -107.674338 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -26.419 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: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -374.968632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.968632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.968632 (E_RNA) where: Base-Base interactions energy: -257.841 where: short stacking energy: -102.937 Base-Backbone interact. energy: -0.771 local terms energy: -116.356243 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -27.056 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: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -365.491523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.491523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.491523 (E_RNA) where: Base-Base interactions energy: -251.008 where: short stacking energy: -103.765 Base-Backbone interact. energy: -0.733 local terms energy: -113.750918 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -362.011566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.011566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.011566 (E_RNA) where: Base-Base interactions energy: -251.186 where: short stacking energy: -95.959 Base-Backbone interact. energy: -0.835 local terms energy: -109.991086 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -333.924827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.924827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.924827 (E_RNA) where: Base-Base interactions energy: -217.887 where: short stacking energy: -105.653 Base-Backbone interact. energy: -0.244 local terms energy: -115.793346 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -330.893969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.893969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.893969 (E_RNA) where: Base-Base interactions energy: -223.949 where: short stacking energy: -104.629 Base-Backbone interact. energy: -0.101 local terms energy: -106.844868 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -259.147191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.147191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.147191 (E_RNA) where: Base-Base interactions energy: -159.828 where: short stacking energy: -66.406 Base-Backbone interact. energy: -0.134 local terms energy: -99.185405 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -138.054561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.054561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.054561 (E_RNA) where: Base-Base interactions energy: -61.719 where: short stacking energy: -42.630 Base-Backbone interact. energy: -0.301 local terms energy: -76.035214 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -117.364899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.364899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.364899 (E_RNA) where: Base-Base interactions energy: -58.366 where: short stacking energy: -54.286 Base-Backbone interact. energy: 2.346 local terms energy: -61.344561 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -132.914439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.914439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.914439 (E_RNA) where: Base-Base interactions energy: -62.891 where: short stacking energy: -55.257 Base-Backbone interact. energy: -0.161 local terms energy: -69.863122 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -7.533 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) out arg RESULTS//1/16779_5_TR-2d9f802b_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -378.574814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.574814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.574814 (E_RNA) where: Base-Base interactions energy: -262.883 where: short stacking energy: -98.705 Base-Backbone interact. energy: -0.231 local terms energy: -115.460709 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -371.891770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.891770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.891770 (E_RNA) where: Base-Base interactions energy: -265.686 where: short stacking energy: -93.033 Base-Backbone interact. energy: -1.008 local terms energy: -105.197627 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -25.563 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: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -362.857824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.857824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.857824 (E_RNA) where: Base-Base interactions energy: -251.716 where: short stacking energy: -102.404 Base-Backbone interact. energy: -0.561 local terms energy: -110.581318 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -351.574865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.574865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.574865 (E_RNA) where: Base-Base interactions energy: -241.751 where: short stacking energy: -90.581 Base-Backbone interact. energy: -0.479 local terms energy: -109.345158 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -326.876901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.876901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.876901 (E_RNA) where: Base-Base interactions energy: -221.134 where: short stacking energy: -92.186 Base-Backbone interact. energy: -0.072 local terms energy: -105.670136 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -14.870 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: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -319.853445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.853445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.853445 (E_RNA) where: Base-Base interactions energy: -217.915 where: short stacking energy: -97.123 Base-Backbone interact. energy: 1.559 local terms energy: -103.497827 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -266.037249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.037249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.037249 (E_RNA) where: Base-Base interactions energy: -168.314 where: short stacking energy: -77.556 Base-Backbone interact. energy: 1.140 local terms energy: -98.863340 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -144.522215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.522215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.522215 (E_RNA) where: Base-Base interactions energy: -53.687 where: short stacking energy: -52.910 Base-Backbone interact. energy: -0.088 local terms energy: -90.747438 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -13.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -112.490661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.490661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.490661 (E_RNA) where: Base-Base interactions energy: -51.800 where: short stacking energy: -46.216 Base-Backbone interact. energy: -0.091 local terms energy: -60.600369 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -121.078758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.078758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.078758 (E_RNA) where: Base-Base interactions energy: -39.454 where: short stacking energy: -39.454 Base-Backbone interact. energy: -0.059 local terms energy: -81.566069 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -10.247 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -381.231279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.231279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.231279 (E_RNA) where: Base-Base interactions energy: -261.570 where: short stacking energy: -99.245 Base-Backbone interact. energy: -0.816 local terms energy: -118.844860 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -355.622665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.622665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.622665 (E_RNA) where: Base-Base interactions energy: -243.594 where: short stacking energy: -89.888 Base-Backbone interact. energy: -1.224 local terms energy: -110.805217 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -369.346653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.346653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.346653 (E_RNA) where: Base-Base interactions energy: -256.042 where: short stacking energy: -99.580 Base-Backbone interact. energy: -0.292 local terms energy: -113.012326 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -26.799 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: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -357.080317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.080317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.080317 (E_RNA) where: Base-Base interactions energy: -244.108 where: short stacking energy: -92.985 Base-Backbone interact. energy: -0.260 local terms energy: -112.712467 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -27.282 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: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -337.808025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.808025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.808025 (E_RNA) where: Base-Base interactions energy: -225.238 where: short stacking energy: -104.470 Base-Backbone interact. energy: -0.799 local terms energy: -111.771160 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -26.091 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: 501 Temperature: 1.150000 Total energy: -321.295056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.295056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.295056 (E_RNA) where: Base-Base interactions energy: -217.612 where: short stacking energy: -99.264 Base-Backbone interact. energy: -0.012 local terms energy: -103.670756 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -277.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.958105 (E_RNA) where: Base-Base interactions energy: -169.365 where: short stacking energy: -70.211 Base-Backbone interact. energy: -0.067 local terms energy: -108.526080 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -125.186532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.186532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.186532 (E_RNA) where: Base-Base interactions energy: -46.441 where: short stacking energy: -33.044 Base-Backbone interact. energy: -0.525 local terms energy: -78.219949 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -11.814 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: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -126.061119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.061119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.061119 (E_RNA) where: Base-Base interactions energy: -46.526 where: short stacking energy: -46.926 Base-Backbone interact. energy: 0.834 local terms energy: -80.369083 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -12.704 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: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -129.258421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.258421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.258421 (E_RNA) where: Base-Base interactions energy: -52.717 where: short stacking energy: -38.170 Base-Backbone interact. energy: -0.099 local terms energy: -76.442196 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -7.926 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 21596205 moves confirmed later: 25515625 all moves confirmed: 47111830 percent of confirmed moves: 5.888979 current total energy: -357.777439 recalc. total energy: -357.777439 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 20526384 moves confirmed later: 24073199 all moves confirmed: 44599583 percent of confirmed moves: 5.574948 current total energy: -326.283629 recalc. total energy: -326.283629 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 21765711 moves confirmed later: 25832538 all moves confirmed: 47598249 percent of confirmed moves: 5.949781 current total energy: -317.185331 recalc. total energy: -317.185331 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17058437 moves confirmed later: 19474192 all moves confirmed: 36532629 percent of confirmed moves: 4.566579 current total energy: -314.402201 recalc. total energy: -314.402201 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 23235967 moves confirmed later: 27577256 all moves confirmed: 50813223 percent of confirmed moves: 6.351653 current total energy: -267.661084 recalc. total energy: -267.661084 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 22032655 moves confirmed later: 25816873 all moves confirmed: 47849528 percent of confirmed moves: 5.981191 current total energy: -271.063510 recalc. total energy: -271.063510 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 25964067 moves confirmed later: 30865328 all moves confirmed: 56829395 percent of confirmed moves: 7.103674 current total energy: -238.967323 recalc. total energy: -238.967323 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 26892413 moves confirmed later: 31960825 all moves confirmed: 58853238 percent of confirmed moves: 7.356655 current total energy: -87.965694 recalc. total energy: -87.965694 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 36054364 moves confirmed later: 44222799 all moves confirmed: 80277163 percent of confirmed moves: 10.034645 current total energy: -74.988018 recalc. total energy: -74.988018 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 30271082 moves confirmed later: 36437599 all moves confirmed: 66708681 percent of confirmed moves: 8.338585 current total energy: -52.279892 recalc. total energy: -52.279892 Time of doing 8000000 iterations: 3635.032 seconds